CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189935_s0 (104048)

Formula C₄₁H₆₄O₂₀

MW 876.94

InChIKey MJMGVGSJSVKKJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 132

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 20

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -2.43

logP -3.8082

PSA 324.44

MR 203.108

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -856.26105

PM7_Total_Energy_ev -11805.865

PM7_Electronic_Energy_ev -142167.52436

PM7_Dipole_Debye 20.09115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 756.09

PM7_COSMO_Volue_cubic_ang 1004

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 2.6038323151464082

OPENEYE_Name 3-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)CO)O)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2CC[C@@]3([C@](C2)(O)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3

InChI_3D 1S/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3/t17-,19+,20+,21+,22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-/m0/s1

AuxInfo 1/0/N:37,38,8,6,7,5,9,10,12,11,1,13,39,40,4,41,28,2,17,14,15,16,27,29,3,21,18,19,20,24,25,26,22,23,31,30,32,33,34,35,36,56,57,58,42,50,47,48,49,51,52,53,54,55,43,45,59,44,46,60,61/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;s2s5;s6;s7s15;s8s13;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s9s14;s10s15;s12s13s34;s11s16s33;s28;s33;s27;s29;s34;d3;s3s4;s27s30;s28s31;s29s32;s18;s19;s20;s21;s24;s25;s26;s35;s36;s39;s40;s41;s17s31;s22s32;s23s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-.8953,20.3063,0;-.0776,19.7281,0;-.5961,21.2604,0;.7265,20.3253,0;-1.0573,18.1384,0;1.6448,15.92,0;-.6325,14.5337,0;2.6884,13.1011,0;1.2873,16.8668,0;2.3408,14.0447,0;-1.698,17.3574,0;-.2782,13.5933,0;1.0631,12.4915,0;-.0572,17.9782,0;1.0014,15.1449,0;.005,15.3104,0;2.0495,12.3245,0;;.8344,8.0232,0;.8342,4.2616,0;-.8675,.4975,0;1.8194,7.8505,0;1.8182,4.0831,0;.8675,.4975,0;.486,8.9606,0;.4914,5.201,0;-.8675,1.5027,0;2.4626,8.623,0;2.4659,4.8519,0;.8675,1.5027,0;1.1292,9.7331,0;1.139,5.9698,0;.2908,17.0322,0;1.3479,14.2038,0;.708,13.428,0;-.3498,16.2514,0;3.9782,9.4979,0;-.6952,17.1988,0;-2.5903,1.1954,0;3.9866,5.7179,0;1.7012,13.2683,0;-1.1945,22.0616,0;.4042,21.2767,0;0,2.0104,0;2.1207,9.5682,0;2.1296,5.7991,0;1.1236,-1.3417,0;-.8875,7.7109,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6453,10.2957,0;-.1506,5.9677,0;.358,14.3648,0;-1.7719,15.2315,0;-3.5748,1.0198,0;4.8556,6.2127,0;2.0545,12.3328,0;1.4639,10.6754,0;1.4792,6.9101,0;1.2132,2.441,0;-1.369,20.1463,0;1.1808,20.534,0;.9813,19.895,0;-.893,18.6106,0;-1.4934,18.3829,0;1.9691,15.5394,0;2.0754,16.1742,0;-.9581,14.9132,0;-1.0627,14.2789,0;3.0127,12.7206,0;3.1199,13.3536,0;1.7787,16.9592,0;1.282,17.3668,0;2.8325,14.1354,0;2.3349,14.5447,0;-2.0846,17.6746,0;-2.0151,16.9709,0;-.7697,13.5014,0;-.2735,13.0933,0;.5717,12.3992,0;1.0676,11.9915,0;.4345,18.0688,0;.8268,15.6134,0;.3222,15.6969,0;2.4847,12.0783,0;-.321,-.3833,0;.8359,7.5232,0;.8328,3.7616,0;-1.36,.5838,0;2.2532,7.6017,0;2.2505,3.8319,0;1.0376,.0273,0;.0545,8.708,0;.0583,4.9511,0;-1.0404,1.9719,0;2.7847,8.2406,0;2.7858,4.4676,0;1.3597,1.4149,0;.6947,9.9805,0;.706,6.2198,0;4.2281,9.0649,0;3.7282,9.9309,0;4.4112,9.7479,0;-.612,17.6918,0;-.7785,16.7057,0;-1.1883,17.282,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.234,5.2834,0;3.7392,6.1524,0;2.1689,13.445,0;1.2334,13.0917,0;.9521,-1.8113,0;-1.0562,7.2403,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1373,10.2065,0;-.6431,5.8814,0;.6762,14.7505,0;-2.2274,15.4377,0;-3.7449,.5497,0;5.2871,5.9602,0;2.5479,12.2519,0;

Duplicates ChEBI189935_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189935_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189935_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189935_s0.sdf

Formula	C₄₁H₆₄O₂₀
MW	876.94
InChIKey	MJMGVGSJSVKKJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	132
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	20
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-2.43
logP	-3.8082
PSA	324.44
MR	203.108
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-856.26105
PM7_Total_Energy_ev	-11805.865
PM7_Electronic_Energy_ev	-142167.52436
PM7_Dipole_Debye	20.09115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	756.09
PM7_COSMO_Volue_cubic_ang	1004
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	2.6038323151464082
OPENEYE_Name	3-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)CO)O)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2CC[C@@]3([C@](C2)(O)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3
InChI_3D	1S/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3/t17-,19+,20+,21+,22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-/m0/s1
AuxInfo	1/0/N:37,38,8,6,7,5,9,10,12,11,1,13,39,40,4,41,28,2,17,14,15,16,27,29,3,21,18,19,20,24,25,26,22,23,31,30,32,33,34,35,36,56,57,58,42,50,47,48,49,51,52,53,54,55,43,45,59,44,46,60,61/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;s2s5;s6;s7s15;s8s13;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s9s14;s10s15;s12s13s34;s11s16s33;s28;s33;s27;s29;s34;d3;s3s4;s27s30;s28s31;s29s32;s18;s19;s20;s21;s24;s25;s26;s35;s36;s39;s40;s41;s17s31;s22s32;s23s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-.8953,20.3063,0;-.0776,19.7281,0;-.5961,21.2604,0;.7265,20.3253,0;-1.0573,18.1384,0;1.6448,15.92,0;-.6325,14.5337,0;2.6884,13.1011,0;1.2873,16.8668,0;2.3408,14.0447,0;-1.698,17.3574,0;-.2782,13.5933,0;1.0631,12.4915,0;-.0572,17.9782,0;1.0014,15.1449,0;.005,15.3104,0;2.0495,12.3245,0;;.8344,8.0232,0;.8342,4.2616,0;-.8675,.4975,0;1.8194,7.8505,0;1.8182,4.0831,0;.8675,.4975,0;.486,8.9606,0;.4914,5.201,0;-.8675,1.5027,0;2.4626,8.623,0;2.4659,4.8519,0;.8675,1.5027,0;1.1292,9.7331,0;1.139,5.9698,0;.2908,17.0322,0;1.3479,14.2038,0;.708,13.428,0;-.3498,16.2514,0;3.9782,9.4979,0;-.6952,17.1988,0;-2.5903,1.1954,0;3.9866,5.7179,0;1.7012,13.2683,0;-1.1945,22.0616,0;.4042,21.2767,0;0,2.0104,0;2.1207,9.5682,0;2.1296,5.7991,0;1.1236,-1.3417,0;-.8875,7.7109,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6453,10.2957,0;-.1506,5.9677,0;.358,14.3648,0;-1.7719,15.2315,0;-3.5748,1.0198,0;4.8556,6.2127,0;2.0545,12.3328,0;1.4639,10.6754,0;1.4792,6.9101,0;1.2132,2.441,0;-1.369,20.1463,0;1.1808,20.534,0;.9813,19.895,0;-.893,18.6106,0;-1.4934,18.3829,0;1.9691,15.5394,0;2.0754,16.1742,0;-.9581,14.9132,0;-1.0627,14.2789,0;3.0127,12.7206,0;3.1199,13.3536,0;1.7787,16.9592,0;1.282,17.3668,0;2.8325,14.1354,0;2.3349,14.5447,0;-2.0846,17.6746,0;-2.0151,16.9709,0;-.7697,13.5014,0;-.2735,13.0933,0;.5717,12.3992,0;1.0676,11.9915,0;.4345,18.0688,0;.8268,15.6134,0;.3222,15.6969,0;2.4847,12.0783,0;-.321,-.3833,0;.8359,7.5232,0;.8328,3.7616,0;-1.36,.5838,0;2.2532,7.6017,0;2.2505,3.8319,0;1.0376,.0273,0;.0545,8.708,0;.0583,4.9511,0;-1.0404,1.9719,0;2.7847,8.2406,0;2.7858,4.4676,0;1.3597,1.4149,0;.6947,9.9805,0;.706,6.2198,0;4.2281,9.0649,0;3.7282,9.9309,0;4.4112,9.7479,0;-.612,17.6918,0;-.7785,16.7057,0;-1.1883,17.282,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.234,5.2834,0;3.7392,6.1524,0;2.1689,13.445,0;1.2334,13.0917,0;.9521,-1.8113,0;-1.0562,7.2403,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1373,10.2065,0;-.6431,5.8814,0;.6762,14.7505,0;-2.2274,15.4377,0;-3.7449,.5497,0;5.2871,5.9602,0;2.5479,12.2519,0;
Duplicates	ChEBI189935_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189935_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189935_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189935_s0.sdf