CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190719_s0 (104623)

Formula C₄₈H₈₀O₂₀

MW 977.15

InChIKey SDJJKTYFMLJFRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 148

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 154

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 20

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1

logP -1.7345

PSA 335.44

MR 238.427

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -890.7823

PM7_Total_Energy_ev -12881.90033

PM7_Electronic_Energy_ev -176108.7964

PM7_Dipole_Debye 5.52968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 854.27

PM7_COSMO_Volue_cubic_ang 1171.01

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 1.8631006500101563

OPENEYE_Name (3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(1~{R},2~{S})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

SMILES C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)C6(C(=O)CC7(C(C(CC7(C6C1)C)O)C(C)(C(CCC(C)(C)O)O)O)C)C

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H]3CC[C@H]4C(=CC[C@H]5[C@@]4(C)C(=O)C[C@]4([C@@]5(C)C[C@H]([C@H]4[C@]([C@H](CCC(O)(C)C)O)(O)C)O)C)C3(C)C)[C@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3

InChI_3D 1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3/t20-,22-,23+,24-,25-,26+,27-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39+,40-,41+,42+,45-,46+,47-,48-/m0/s1

AuxInfo 1/0/N:33,40,41,34,35,38,37,36,39,1,6,4,7,44,45,8,5,42,43,23,2,9,13,24,25,10,46,3,12,17,18,14,15,16,21,20,22,19,11,28,26,27,48,29,32,31,30,47,62,53,63,49,57,58,54,55,56,60,59,61,65,64,68,50,51,52,66,67/E:(2,3)(4,5)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s6;;s2s6;s4;;s7;s8s11;;;;s14;s15;s16;s14;s15;s16;s17;s18;s19;s20;s22;s21;s2s12;s3s9s10;s5s11;s8s10s31;s23;s29;s29;s30;s31;s32;;;;s24;s25;;s44;s44;s11s39s46;s40s41s45;d3;s23s26;s24s28;s25s27;s13;s14;s15;s16;s17;s18;s20;s21;s22;s42;s46;s47;s48;s12s27;s19s26;s28s43;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:4.8941,8.7435,0;4.884,7.7436,0;7.4912,7.2052,0;5.7681,9.2396,0;8.371,7.7054,0;5.7468,6.2264,0;4.8686,5.7365,0;8.392,10.7307,0;5.7498,7.232,0;6.6344,8.7305,0;9.2601,9.2063,0;4.0022,6.247,0;9.263,10.2191,0;;-3.8658,3.7477,0;2.4235,2.8768,0;-.8675,.4975,0;-3.8688,4.7477,0;1.5589,3.3794,0;.8675,.4975,0;-3.0012,3.2452,0;3.2939,3.3692,0;-.8675,1.5027,0;-2.9983,5.2503,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;-2.1307,3.7478,0;4.014,7.2474,0;6.6256,7.7204,0;8.3797,8.7156,0;7.5088,9.2272,0;-2.5903,1.1954,0;3.6789,8.1896,0;2.2877,6.96,0;5.7656,8.2306,0;8.391,9.7155,0;6.8069,9.9394,0;10.1721,6.6119,0;13.9457,7.9383,0;14.5575,9.2134,0;-1.8787,6.5954,0;-.1598,4.0874,0;11.7273,8.2185,0;12.6707,8.5501,0;10.7839,7.8869,0;9.8405,7.5553,0;13.6141,8.8818,0;7.4813,6.2053,0;0,2.0104,0;-2.1248,4.7529,0;2.4353,4.8872,0;10.9851,9.9077,0;1.1236,-1.3417,0;-4.4659,2.1038,0;3.5392,1.5286,0;-1.4629,-1.1481,0;-5.5916,4.4404,0;1.8525,.6702,0;-2.3592,2.4785,0;5.0193,3.6613,0;-1.239,7.3639,0;11.1155,6.9435,0;8.8971,7.2237,0;13.2825,9.8252,0;3.651,5.3107,0;1.2132,2.441,0;-1.1452,3.9176,0;4.4633,8.9973,0;6.0924,9.6202,0;5.4496,9.625,0;8.5386,7.2344,0;8.8641,7.7884,0;5.9127,5.7548,0;6.2398,6.3099,0;4.5431,5.357,0;5.1851,5.3494,0;8.6453,11.1619,0;7.9609,10.984,0;5.3151,6.9849,0;7.0654,8.4771,0;9.7531,9.2897,0;3.5108,6.3391,0;9.4368,10.6879,0;-.321,-.3833,0;-4.3583,3.834,0;2.1002,2.4954,0;-1.36,.5838,0;-4.0403,5.2174,0;1.067,3.4686,0;1.0376,.0273,0;-3.3234,2.8628,0;3.4612,2.898,0;-1.0404,1.9719,0;-3.3204,5.6327,0;1.3947,4.8547,0;1.3597,1.4149,0;3.7915,4.2837,0;-1.9606,3.2776,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;4.1501,8.3571,0;3.2078,8.0221,0;3.5114,8.6607,0;2.2056,7.4532,0;2.3698,6.4668,0;1.7945,6.8779,0;6.0206,8.6606,0;5.5105,7.8006,0;5.3355,8.4857,0;8.891,9.7098,0;7.8911,9.7212,0;8.3967,10.2155,0;7.163,10.2904,0;6.4508,9.5884,0;6.4559,10.2955,0;9.7004,6.4461,0;10.6438,6.7777,0;10.3379,6.1402,0;13.474,7.7725,0;14.4175,8.1041,0;14.1116,7.4666,0;14.7234,8.7417,0;14.3917,9.6851,0;15.0292,9.3792,0;-2.263,6.9152,0;-1.4944,6.2755,0;-.0749,3.5947,0;-.2447,4.5801,0;11.8931,7.7468,0;11.5615,8.6902,0;12.8365,8.0784,0;12.5049,9.0218,0;10.6181,8.3586,0;11.3081,10.2893,0;.9521,-1.8113,0;-4.9584,2.0174,0;3.365,1.0599,0;-1.9551,-1.2359,0;-5.9137,4.8228,0;2.1735,.2869,0;-1.8667,2.5649,0;5.3381,3.2761,0;-1.4118,7.8331,0;11.6069,6.8512,0;8.5176,7.5493,0;13.6081,10.2046,0;

Duplicates ChEBI190719_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190719_s0.sdf

Formula	C₄₈H₈₀O₂₀
MW	977.15
InChIKey	SDJJKTYFMLJFRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	148
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	154
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	20
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1
logP	-1.7345
PSA	335.44
MR	238.427
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-890.7823
PM7_Total_Energy_ev	-12881.90033
PM7_Electronic_Energy_ev	-176108.7964
PM7_Dipole_Debye	5.52968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	854.27
PM7_COSMO_Volue_cubic_ang	1171.01
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	1.8631006500101563
OPENEYE_Name	(3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(1~{R},2~{S})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES	C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)C6(C(=O)CC7(C(C(CC7(C6C1)C)O)C(C)(C(CCC(C)(C)O)O)O)C)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H]3CC[C@H]4C(=CC[C@H]5[C@@]4(C)C(=O)C[C@]4([C@@]5(C)C[C@H]([C@H]4[C@]([C@H](CCC(O)(C)C)O)(O)C)O)C)C3(C)C)[C@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3
InChI_3D	1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3/t20-,22-,23+,24-,25-,26+,27-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39+,40-,41+,42+,45-,46+,47-,48-/m0/s1
AuxInfo	1/0/N:33,40,41,34,35,38,37,36,39,1,6,4,7,44,45,8,5,42,43,23,2,9,13,24,25,10,46,3,12,17,18,14,15,16,21,20,22,19,11,28,26,27,48,29,32,31,30,47,62,53,63,49,57,58,54,55,56,60,59,61,65,64,68,50,51,52,66,67/E:(2,3)(4,5)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s6;;s2s6;s4;;s7;s8s11;;;;s14;s15;s16;s14;s15;s16;s17;s18;s19;s20;s22;s21;s2s12;s3s9s10;s5s11;s8s10s31;s23;s29;s29;s30;s31;s32;;;;s24;s25;;s44;s44;s11s39s46;s40s41s45;d3;s23s26;s24s28;s25s27;s13;s14;s15;s16;s17;s18;s20;s21;s22;s42;s46;s47;s48;s12s27;s19s26;s28s43;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:4.8941,8.7435,0;4.884,7.7436,0;7.4912,7.2052,0;5.7681,9.2396,0;8.371,7.7054,0;5.7468,6.2264,0;4.8686,5.7365,0;8.392,10.7307,0;5.7498,7.232,0;6.6344,8.7305,0;9.2601,9.2063,0;4.0022,6.247,0;9.263,10.2191,0;;-3.8658,3.7477,0;2.4235,2.8768,0;-.8675,.4975,0;-3.8688,4.7477,0;1.5589,3.3794,0;.8675,.4975,0;-3.0012,3.2452,0;3.2939,3.3692,0;-.8675,1.5027,0;-2.9983,5.2503,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;-2.1307,3.7478,0;4.014,7.2474,0;6.6256,7.7204,0;8.3797,8.7156,0;7.5088,9.2272,0;-2.5903,1.1954,0;3.6789,8.1896,0;2.2877,6.96,0;5.7656,8.2306,0;8.391,9.7155,0;6.8069,9.9394,0;10.1721,6.6119,0;13.9457,7.9383,0;14.5575,9.2134,0;-1.8787,6.5954,0;-.1598,4.0874,0;11.7273,8.2185,0;12.6707,8.5501,0;10.7839,7.8869,0;9.8405,7.5553,0;13.6141,8.8818,0;7.4813,6.2053,0;0,2.0104,0;-2.1248,4.7529,0;2.4353,4.8872,0;10.9851,9.9077,0;1.1236,-1.3417,0;-4.4659,2.1038,0;3.5392,1.5286,0;-1.4629,-1.1481,0;-5.5916,4.4404,0;1.8525,.6702,0;-2.3592,2.4785,0;5.0193,3.6613,0;-1.239,7.3639,0;11.1155,6.9435,0;8.8971,7.2237,0;13.2825,9.8252,0;3.651,5.3107,0;1.2132,2.441,0;-1.1452,3.9176,0;4.4633,8.9973,0;6.0924,9.6202,0;5.4496,9.625,0;8.5386,7.2344,0;8.8641,7.7884,0;5.9127,5.7548,0;6.2398,6.3099,0;4.5431,5.357,0;5.1851,5.3494,0;8.6453,11.1619,0;7.9609,10.984,0;5.3151,6.9849,0;7.0654,8.4771,0;9.7531,9.2897,0;3.5108,6.3391,0;9.4368,10.6879,0;-.321,-.3833,0;-4.3583,3.834,0;2.1002,2.4954,0;-1.36,.5838,0;-4.0403,5.2174,0;1.067,3.4686,0;1.0376,.0273,0;-3.3234,2.8628,0;3.4612,2.898,0;-1.0404,1.9719,0;-3.3204,5.6327,0;1.3947,4.8547,0;1.3597,1.4149,0;3.7915,4.2837,0;-1.9606,3.2776,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;4.1501,8.3571,0;3.2078,8.0221,0;3.5114,8.6607,0;2.2056,7.4532,0;2.3698,6.4668,0;1.7945,6.8779,0;6.0206,8.6606,0;5.5105,7.8006,0;5.3355,8.4857,0;8.891,9.7098,0;7.8911,9.7212,0;8.3967,10.2155,0;7.163,10.2904,0;6.4508,9.5884,0;6.4559,10.2955,0;9.7004,6.4461,0;10.6438,6.7777,0;10.3379,6.1402,0;13.474,7.7725,0;14.4175,8.1041,0;14.1116,7.4666,0;14.7234,8.7417,0;14.3917,9.6851,0;15.0292,9.3792,0;-2.263,6.9152,0;-1.4944,6.2755,0;-.0749,3.5947,0;-.2447,4.5801,0;11.8931,7.7468,0;11.5615,8.6902,0;12.8365,8.0784,0;12.5049,9.0218,0;10.6181,8.3586,0;11.3081,10.2893,0;.9521,-1.8113,0;-4.9584,2.0174,0;3.365,1.0599,0;-1.9551,-1.2359,0;-5.9137,4.8228,0;2.1735,.2869,0;-1.8667,2.5649,0;5.3381,3.2761,0;-1.4118,7.8331,0;11.6069,6.8512,0;8.5176,7.5493,0;13.6081,10.2046,0;
Duplicates	ChEBI190719_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190719_s0.sdf