CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182661_s0 (97678)

Formula C₅₀H₈₄O₂₂

MW 1037.2

InChIKey CEERFMUHIRRAPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 156

Number_Heavy_Atoms 72

Number_Rings 7

Number_Bonds 162

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 31

ONatoms 22

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP 1.32

logP -1.2678

PSA 335.06

MR 251.028

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -968.19573

PM7_Total_Energy_ev -13771.51003

PM7_Electronic_Energy_ev -202401.74449

PM7_Dipole_Debye 6.61758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev 0.915

PM7_COSMO_Area_square_ang 865.48

PM7_COSMO_Volue_cubic_ang 1260.02

PM7_Electron_Affinity_ev -0.915

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 9.908

PM7_Global_Hardness_ev 4.954

PM7_Global_Softness_ev 0.20185708518368994

PM7_Chemical_Potential_ev -4.039

PM7_Electronigativity_ev 4.039

PM7_Back_Donation_Energy_ev -1.2385

PM7_Electrophilicity_ev 1.6464998990714574

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(1~{S})-1-[2-[(1~{S},2~{S},4~{R},4~{a}~{S},8~{a}~{S})-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,2,4~{a},5-tetramethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-1-methyl-allyloxy]-5-hydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

SMILES C1=C(C2(C(CC1)C(C(CC2OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)C)(C)CCC(C=C)(C)OC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)C)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C

Canonical_SMILES C=C[C@@](O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)(CC[C@@]1(C)[C@@H](C)C[C@H]([C@]2([C@H]1CCC=C2C)C)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)C

InChI 1/C50H84O22/c1-12-48(9,72-47-42(71-45-39(62)35(58)30(53)23(6)65-45)40(32(55)25(8)67-47)69-43-37(60)33(56)28(51)21(4)63-43)16-17-49(10)20(3)18-27(50(11)19(2)14-13-15-26(49)50)68-46-41(36(59)31(54)24(7)66-46)70-44-38(61)34(57)29(52)22(5)64-44/h12,14,20-47,51-62H,1,13,15-18H2,2-11H3

InChI_3D 1S/C50H84O22/c1-12-48(9,72-47-42(71-45-39(62)35(58)30(53)23(6)65-45)40(32(55)25(8)67-47)69-43-37(60)33(56)28(51)21(4)63-43)16-17-49(10)20(3)18-27(50(11)19(2)14-13-15-26(49)50)68-46-41(36(59)31(54)24(7)66-46)70-44-38(61)34(57)29(52)22(5)64-44/h12,14,20-47,51-62H,1,13,15-18H2,2-11H3/t20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+/m0/s1

AuxInfo 1/0/N:3,38,39,40,41,42,43,44,47,46,45,4,5,1,6,49,48,7,2,9,26,27,28,29,30,8,10,16,17,18,19,20,11,12,13,14,21,22,23,15,24,25,31,32,33,34,35,50,37,36,60,61,62,63,64,56,57,58,59,65,66,67,51,52,53,54,55,68,69,70,71,72/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s6;s7;s7;;;;;;s11;s12;s13;s14;s15;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2s8s10;s8s9;s2;s9;s26;s27;s28;s29;s30;s36;s37;;s37;s48;s4s47s49;s26s31;s27s32;s28s33;s29s34;s30s35;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s10s34;s15s31;s24s32;s25s33;s35s50;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:7.9084,8.0861,0;7.415,8.9565,0;7.1488,3.8081,0;6.5113,4.5786,0;7.3963,7.2206,0;6.3908,7.2256,0;4.9168,9.8538,0;5.9024,8.1046,0;4.4058,8.9876,0;5.9216,9.8415,0;;9.3586,11.7588,0;5.3083,-.0381,0;5.0281,13.4543,0;1.8182,4.0831,0;-.8675,.4975,0;9.553,12.7398,0;4.4437,-.5407,0;4.0824,13.1293,0;1.8183,5.0832,0;.8675,.4975,0;8.4138,11.4312,0;5.3112,.9619,0;5.7862,12.8021,0;2.6813,3.578,0;-.8675,1.5027,0;8.7949,13.3998,0;3.5732,-.0381,0;3.8928,12.1422,0;2.6903,5.5832,0;.8675,1.5027,0;7.6557,12.0913,0;4.4407,1.4645,0;5.5966,11.8149,0;3.5533,4.0781,0;6.4135,8.9708,0;4.8996,8.1092,0;7.9245,9.817,0;3.0767,10.126,0;-1.4725,3.1448,0;7.9537,14.9344,0;2.9779,-1.6837,0;2.2588,12.7689,0;1.5668,6.9249,0;6.9032,8.0989,0;3.2497,7.5258,0;5.6921,3.4258,0;5.1916,6.3837,0;5.3584,5.3977,0;5.5253,4.4118,0;0,2.0104,0;7.8424,13.0789,0;3.5673,.9671,0;4.6489,11.4799,0;3.5622,5.0832,0;1.1236,-1.3417,0;9.6328,10.0304,0;7.032,.2641,0;6.3846,14.5599,0;-1.4629,-1.1481,0;11.1851,12.1083,0;5.5712,-1.8791,0;3.8081,14.8577,0;.0946,4.7811,0;1.8525,.6702,0;7.6368,10.8017,0;6.2957,.7863,0;5.7591,10.8282,0;1.2132,2.441,0;6.7209,12.4467,0;3.3211,2.8095,0;4.5393,4.2449,0;8.4084,8.0815,0;7.6418,3.8916,0;6.9745,3.3395,0;6.6855,5.0473,0;7.8646,7.0455,0;7.3061,6.7288,0;6.4733,6.7324,0;5.9188,7.0605,0;4.4488,10.0297,0;5.0092,10.3452,0;5.6555,8.5393,0;4.0193,8.6704,0;6.3932,10.0076,0;-.321,-.3833,0;9.8586,11.7493,0;5.4798,-.5078,0;4.7852,13.8913,0;1.326,4.1709,0;-1.36,.5838,0;9.8113,13.1679,0;4.1227,-.924,0;3.5824,13.1374,0;1.6482,5.5534,0;1.0376,.0273,0;8.6567,10.9942,0;5.4827,1.4316,0;6.042,13.2317,0;2.3581,3.1966,0;-1.3597,1.4149,0;9.1843,13.7134,0;3.0804,.0468,0;3.6345,11.714,0;3.0113,5.9665,0;1.3597,1.4149,0;7.3987,11.6624,0;4.7628,1.8469,0;6.0966,11.8083,0;3.722,3.6074,0;7.4943,10.0717,0;8.3548,9.5622,0;8.1793,10.2472,0;2.7514,9.7462,0;3.4019,10.5057,0;2.6969,10.4512,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;8.3921,15.1747,0;7.5152,14.694,0;7.7133,15.3728,0;3.4481,-1.8538,0;2.5077,-1.5136,0;2.8078,-2.1539,0;2.4379,13.2357,0;2.0798,12.3021,0;1.792,12.948,0;1.1834,6.6039,0;1.9501,7.2459,0;1.2457,7.3082,0;7.3391,8.3438,0;6.4673,7.854,0;7.1481,7.6629,0;3.4164,7.0544,0;3.083,7.9972,0;2.7783,7.3591,0;6.1851,3.5092,0;5.1992,3.3424,0;5.7756,2.9328,0;4.6986,6.3003,0;5.6846,6.4671,0;5.8514,5.4812,0;4.8655,5.3143,0;.9521,-1.8113,0;10.0996,9.8514,0;7.353,-.1193,0;6.3048,15.0535,0;-1.9551,-1.2359,0;11.5745,12.4219,0;5.4011,-2.3492,0;3.3413,15.0368,0;-.2264,5.1644,0;2.0239,1.1399,0;7.17,10.9808,0;6.6178,1.1687,0;

Duplicates ChEBI182661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182661_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182661_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182661_s0.sdf

Formula	C₅₀H₈₄O₂₂
MW	1037.2
InChIKey	CEERFMUHIRRAPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	156
Number_Heavy_Atoms	72
Number_Rings	7
Number_Bonds	162
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	31
ONatoms	22
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	1.32
logP	-1.2678
PSA	335.06
MR	251.028
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-968.19573
PM7_Total_Energy_ev	-13771.51003
PM7_Electronic_Energy_ev	-202401.74449
PM7_Dipole_Debye	6.61758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	0.915
PM7_COSMO_Area_square_ang	865.48
PM7_COSMO_Volue_cubic_ang	1260.02
PM7_Electron_Affinity_ev	-0.915
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	9.908
PM7_Global_Hardness_ev	4.954
PM7_Global_Softness_ev	0.20185708518368994
PM7_Chemical_Potential_ev	-4.039
PM7_Electronigativity_ev	4.039
PM7_Back_Donation_Energy_ev	-1.2385
PM7_Electrophilicity_ev	1.6464998990714574
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(1~{S})-1-[2-[(1~{S},2~{S},4~{R},4~{a}~{S},8~{a}~{S})-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,2,4~{a},5-tetramethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-1-methyl-allyloxy]-5-hydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C(C2(C(CC1)C(C(CC2OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)C)(C)CCC(C=C)(C)OC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)C)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C
Canonical_SMILES	C=C[C@@](O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)(CC[C@@]1(C)[C@@H](C)C[C@H]([C@]2([C@H]1CCC=C2C)C)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)C
InChI	1/C50H84O22/c1-12-48(9,72-47-42(71-45-39(62)35(58)30(53)23(6)65-45)40(32(55)25(8)67-47)69-43-37(60)33(56)28(51)21(4)63-43)16-17-49(10)20(3)18-27(50(11)19(2)14-13-15-26(49)50)68-46-41(36(59)31(54)24(7)66-46)70-44-38(61)34(57)29(52)22(5)64-44/h12,14,20-47,51-62H,1,13,15-18H2,2-11H3
InChI_3D	1S/C50H84O22/c1-12-48(9,72-47-42(71-45-39(62)35(58)30(53)23(6)65-45)40(32(55)25(8)67-47)69-43-37(60)33(56)28(51)21(4)63-43)16-17-49(10)20(3)18-27(50(11)19(2)14-13-15-26(49)50)68-46-41(36(59)31(54)24(7)66-46)70-44-38(61)34(57)29(52)22(5)64-44/h12,14,20-47,51-62H,1,13,15-18H2,2-11H3/t20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+/m0/s1
AuxInfo	1/0/N:3,38,39,40,41,42,43,44,47,46,45,4,5,1,6,49,48,7,2,9,26,27,28,29,30,8,10,16,17,18,19,20,11,12,13,14,21,22,23,15,24,25,31,32,33,34,35,50,37,36,60,61,62,63,64,56,57,58,59,65,66,67,51,52,53,54,55,68,69,70,71,72/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s6;s7;s7;;;;;;s11;s12;s13;s14;s15;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2s8s10;s8s9;s2;s9;s26;s27;s28;s29;s30;s36;s37;;s37;s48;s4s47s49;s26s31;s27s32;s28s33;s29s34;s30s35;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s10s34;s15s31;s24s32;s25s33;s35s50;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:7.9084,8.0861,0;7.415,8.9565,0;7.1488,3.8081,0;6.5113,4.5786,0;7.3963,7.2206,0;6.3908,7.2256,0;4.9168,9.8538,0;5.9024,8.1046,0;4.4058,8.9876,0;5.9216,9.8415,0;;9.3586,11.7588,0;5.3083,-.0381,0;5.0281,13.4543,0;1.8182,4.0831,0;-.8675,.4975,0;9.553,12.7398,0;4.4437,-.5407,0;4.0824,13.1293,0;1.8183,5.0832,0;.8675,.4975,0;8.4138,11.4312,0;5.3112,.9619,0;5.7862,12.8021,0;2.6813,3.578,0;-.8675,1.5027,0;8.7949,13.3998,0;3.5732,-.0381,0;3.8928,12.1422,0;2.6903,5.5832,0;.8675,1.5027,0;7.6557,12.0913,0;4.4407,1.4645,0;5.5966,11.8149,0;3.5533,4.0781,0;6.4135,8.9708,0;4.8996,8.1092,0;7.9245,9.817,0;3.0767,10.126,0;-1.4725,3.1448,0;7.9537,14.9344,0;2.9779,-1.6837,0;2.2588,12.7689,0;1.5668,6.9249,0;6.9032,8.0989,0;3.2497,7.5258,0;5.6921,3.4258,0;5.1916,6.3837,0;5.3584,5.3977,0;5.5253,4.4118,0;0,2.0104,0;7.8424,13.0789,0;3.5673,.9671,0;4.6489,11.4799,0;3.5622,5.0832,0;1.1236,-1.3417,0;9.6328,10.0304,0;7.032,.2641,0;6.3846,14.5599,0;-1.4629,-1.1481,0;11.1851,12.1083,0;5.5712,-1.8791,0;3.8081,14.8577,0;.0946,4.7811,0;1.8525,.6702,0;7.6368,10.8017,0;6.2957,.7863,0;5.7591,10.8282,0;1.2132,2.441,0;6.7209,12.4467,0;3.3211,2.8095,0;4.5393,4.2449,0;8.4084,8.0815,0;7.6418,3.8916,0;6.9745,3.3395,0;6.6855,5.0473,0;7.8646,7.0455,0;7.3061,6.7288,0;6.4733,6.7324,0;5.9188,7.0605,0;4.4488,10.0297,0;5.0092,10.3452,0;5.6555,8.5393,0;4.0193,8.6704,0;6.3932,10.0076,0;-.321,-.3833,0;9.8586,11.7493,0;5.4798,-.5078,0;4.7852,13.8913,0;1.326,4.1709,0;-1.36,.5838,0;9.8113,13.1679,0;4.1227,-.924,0;3.5824,13.1374,0;1.6482,5.5534,0;1.0376,.0273,0;8.6567,10.9942,0;5.4827,1.4316,0;6.042,13.2317,0;2.3581,3.1966,0;-1.3597,1.4149,0;9.1843,13.7134,0;3.0804,.0468,0;3.6345,11.714,0;3.0113,5.9665,0;1.3597,1.4149,0;7.3987,11.6624,0;4.7628,1.8469,0;6.0966,11.8083,0;3.722,3.6074,0;7.4943,10.0717,0;8.3548,9.5622,0;8.1793,10.2472,0;2.7514,9.7462,0;3.4019,10.5057,0;2.6969,10.4512,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;8.3921,15.1747,0;7.5152,14.694,0;7.7133,15.3728,0;3.4481,-1.8538,0;2.5077,-1.5136,0;2.8078,-2.1539,0;2.4379,13.2357,0;2.0798,12.3021,0;1.792,12.948,0;1.1834,6.6039,0;1.9501,7.2459,0;1.2457,7.3082,0;7.3391,8.3438,0;6.4673,7.854,0;7.1481,7.6629,0;3.4164,7.0544,0;3.083,7.9972,0;2.7783,7.3591,0;6.1851,3.5092,0;5.1992,3.3424,0;5.7756,2.9328,0;4.6986,6.3003,0;5.6846,6.4671,0;5.8514,5.4812,0;4.8655,5.3143,0;.9521,-1.8113,0;10.0996,9.8514,0;7.353,-.1193,0;6.3048,15.0535,0;-1.9551,-1.2359,0;11.5745,12.4219,0;5.4011,-2.3492,0;3.3413,15.0368,0;-.2264,5.1644,0;2.0239,1.1399,0;7.17,10.9808,0;6.6178,1.1687,0;
Duplicates	ChEBI182661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182661_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182661_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182661_s0.sdf