CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108591_s0 (9208)

Formula C₄₀H₅₈O₆

MW 634.89

InChIKey FLJGBCWJVFNHAF-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.12

logP 8.9003

PSA 82.06

MR 184.122

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.53224

PM7_Total_Energy_ev -7467.80411

PM7_Electronic_Energy_ev -90435.09149

PM7_Dipole_Debye 2.67006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 599.78

PM7_COSMO_Volue_cubic_ang 820.12

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.0702088068181816

OPENEYE_Name (1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-[2-(2,5-dimethoxyphenyl)acetyl]oxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES c1cc(c(cc1OC)CC(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)OC

Canonical_SMILES COc1ccc(cc1CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)OC

InChI 1/C40H58O6/c1-24(2)27-14-19-40(35(42)43)21-20-38(6)28(34(27)40)11-13-31-37(5)17-16-32(36(3,4)30(37)15-18-39(31,38)7)46-33(41)23-25-22-26(44-8)10-12-29(25)45-9/h10,12,22,27-28,30-32,34H,1,11,13-21,23H2,2-9H3,(H,42,43)/f/h42H

InChI_3D 1S/C40H58O6/c1-24(2)27-14-19-40(35(42)43)21-20-38(6)28(34(27)40)11-13-31-37(5)17-16-32(36(3,4)30(37)15-18-39(31,38)7)46-33(41)23-25-22-26(44-8)10-12-29(25)45-9/h10,12,22,27-28,30-32,34H,1,11,13-21,23H2,2-9H3,(H,42,43)/t27-,28+,30+,31+,32-,34-,37-,38+,39+,40+/m0/s1

AuxInfo 1/1/N:7,32,36,37,34,33,35,38,39,1,12,2,13,11,14,15,19,18,16,20,17,3,40,8,4,5,21,22,6,24,23,26,10,25,9,31,29,28,30,27,42,41,43,44,45,46/E:(3,4)(42,43)/F:7,32,36,37,34,33,35,38,39,1,12,2,13,11,14,15,19,18,16,20,17,3,40,8,4,5,21,22,6,24,23,26,10,25,9,31,29,28,30,27,42,43,41,44,45,46/E:(3,4)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;;;;;s12;;;s11;;s14;s15;s17;s8s11;s12;s13;s14;s21s22;s15;s9s16s17s25;s20s22;s19s23s24;s18s23s28;s24s26;s8;s28;s29;s30;s31;s31;;;s4s10;d9;d10;s9;s5s38;s6s39;s10s26;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s43;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;6.4615,12.0376,0;6.1167,11.0989,0;10.3735,9.5189,0;3.2531,2.8707,0;7.9344,10.4723,0;6.3744,7.7613,0;6.0296,6.8226,0;7.9512,4.5188,0;4.9953,4.0066,0;8.8319,10.0313,0;9.3304,8.2735,0;8.296,5.4575,0;5.34,4.9453,0;8.9856,7.3348,0;7.2377,9.755,0;7.3597,7.932,0;6.6702,6.0547,0;6.9659,4.3481,0;7.7045,8.8707,0;5.6358,3.2386,0;8.6898,9.0415,0;8.0003,7.1641,0;6.3254,5.116,0;7.6555,6.2254,0;6.6211,3.4094,0;5.1314,10.9282,0;7.0149,6.9934,0;5.9806,4.1773,0;7.3107,5.2867,0;6.6159,1.6594,0;8.3436,3.1004,0;.866,-1.5,0;-.866,3.5104,0;2.3856,2.3732,0;10.6183,10.4884,0;3.2561,3.8707,0;11.0908,8.8221,0;0,-1,0;0,3.0104,0;4.1177,2.3681,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;6.1413,12.4216,0;6.9542,12.123,0;8.2007,10.8956,0;7.5413,10.7813,0;6.3759,8.2613,0;5.8823,7.8496,0;5.5974,7.0739,0;5.7071,6.4405,0;7.9497,4.0188,0;8.4433,4.4305,0;4.563,4.2579,0;4.6727,3.6245,0;9.3167,9.9089,0;9.0043,10.5007,0;9.7626,8.0222,0;9.6529,8.6556,0;8.7283,5.2062,0;8.6185,5.8396,0;5.3415,5.4453,0;4.8479,5.0335,0;8.9841,6.8348,0;9.4777,7.2466,0;6.8223,9.4767,0;7.8524,8.0174,0;6.1775,5.9693,0;6.6456,4.732,0;7.2056,8.8373,0;5.8054,2.7683,0;5.2168,10.4355,0;5.0461,11.4209,0;4.6388,10.8428,0;6.9296,7.486,0;7.1003,6.5007,0;6.5223,6.908,0;6.4499,4.0049,0;5.8082,3.708,0;5.5112,4.3497,0;6.8413,5.4591,0;7.78,5.1143,0;7.1383,4.8174,0;6.1159,1.6609,0;7.1159,1.6579,0;6.6144,1.1594,0;8.2553,2.6083,0;8.4319,3.5926,0;8.8357,3.0121,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.6343,1.9395,0;2.1369,2.807,0;11.5718,8.9585,0;

Duplicates CHEMBL108591_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108591_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108591_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108591_s0.sdf

Formula	C₄₀H₅₈O₆
MW	634.89
InChIKey	FLJGBCWJVFNHAF-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.12
logP	8.9003
PSA	82.06
MR	184.122
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.53224
PM7_Total_Energy_ev	-7467.80411
PM7_Electronic_Energy_ev	-90435.09149
PM7_Dipole_Debye	2.67006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	599.78
PM7_COSMO_Volue_cubic_ang	820.12
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.0702088068181816
OPENEYE_Name	(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-[2-(2,5-dimethoxyphenyl)acetyl]oxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	c1cc(c(cc1OC)CC(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)OC
Canonical_SMILES	COc1ccc(cc1CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)OC
InChI	1/C40H58O6/c1-24(2)27-14-19-40(35(42)43)21-20-38(6)28(34(27)40)11-13-31-37(5)17-16-32(36(3,4)30(37)15-18-39(31,38)7)46-33(41)23-25-22-26(44-8)10-12-29(25)45-9/h10,12,22,27-28,30-32,34H,1,11,13-21,23H2,2-9H3,(H,42,43)/f/h42H
InChI_3D	1S/C40H58O6/c1-24(2)27-14-19-40(35(42)43)21-20-38(6)28(34(27)40)11-13-31-37(5)17-16-32(36(3,4)30(37)15-18-39(31,38)7)46-33(41)23-25-22-26(44-8)10-12-29(25)45-9/h10,12,22,27-28,30-32,34H,1,11,13-21,23H2,2-9H3,(H,42,43)/t27-,28+,30+,31+,32-,34-,37-,38+,39+,40+/m0/s1
AuxInfo	1/1/N:7,32,36,37,34,33,35,38,39,1,12,2,13,11,14,15,19,18,16,20,17,3,40,8,4,5,21,22,6,24,23,26,10,25,9,31,29,28,30,27,42,41,43,44,45,46/E:(3,4)(42,43)/F:7,32,36,37,34,33,35,38,39,1,12,2,13,11,14,15,19,18,16,20,17,3,40,8,4,5,21,22,6,24,23,26,10,25,9,31,29,28,30,27,42,43,41,44,45,46/E:(3,4)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;;;;;s12;;;s11;;s14;s15;s17;s8s11;s12;s13;s14;s21s22;s15;s9s16s17s25;s20s22;s19s23s24;s18s23s28;s24s26;s8;s28;s29;s30;s31;s31;;;s4s10;d9;d10;s9;s5s38;s6s39;s10s26;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s43;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;6.4615,12.0376,0;6.1167,11.0989,0;10.3735,9.5189,0;3.2531,2.8707,0;7.9344,10.4723,0;6.3744,7.7613,0;6.0296,6.8226,0;7.9512,4.5188,0;4.9953,4.0066,0;8.8319,10.0313,0;9.3304,8.2735,0;8.296,5.4575,0;5.34,4.9453,0;8.9856,7.3348,0;7.2377,9.755,0;7.3597,7.932,0;6.6702,6.0547,0;6.9659,4.3481,0;7.7045,8.8707,0;5.6358,3.2386,0;8.6898,9.0415,0;8.0003,7.1641,0;6.3254,5.116,0;7.6555,6.2254,0;6.6211,3.4094,0;5.1314,10.9282,0;7.0149,6.9934,0;5.9806,4.1773,0;7.3107,5.2867,0;6.6159,1.6594,0;8.3436,3.1004,0;.866,-1.5,0;-.866,3.5104,0;2.3856,2.3732,0;10.6183,10.4884,0;3.2561,3.8707,0;11.0908,8.8221,0;0,-1,0;0,3.0104,0;4.1177,2.3681,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;6.1413,12.4216,0;6.9542,12.123,0;8.2007,10.8956,0;7.5413,10.7813,0;6.3759,8.2613,0;5.8823,7.8496,0;5.5974,7.0739,0;5.7071,6.4405,0;7.9497,4.0188,0;8.4433,4.4305,0;4.563,4.2579,0;4.6727,3.6245,0;9.3167,9.9089,0;9.0043,10.5007,0;9.7626,8.0222,0;9.6529,8.6556,0;8.7283,5.2062,0;8.6185,5.8396,0;5.3415,5.4453,0;4.8479,5.0335,0;8.9841,6.8348,0;9.4777,7.2466,0;6.8223,9.4767,0;7.8524,8.0174,0;6.1775,5.9693,0;6.6456,4.732,0;7.2056,8.8373,0;5.8054,2.7683,0;5.2168,10.4355,0;5.0461,11.4209,0;4.6388,10.8428,0;6.9296,7.486,0;7.1003,6.5007,0;6.5223,6.908,0;6.4499,4.0049,0;5.8082,3.708,0;5.5112,4.3497,0;6.8413,5.4591,0;7.78,5.1143,0;7.1383,4.8174,0;6.1159,1.6609,0;7.1159,1.6579,0;6.6144,1.1594,0;8.2553,2.6083,0;8.4319,3.5926,0;8.8357,3.0121,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.6343,1.9395,0;2.1369,2.807,0;11.5718,8.9585,0;
Duplicates	CHEMBL108591_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108591_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108591_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108591_s0.sdf