CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192899 (2535346)

Formula C₄₀H₅₂O₁₅

MW 772.84

InChIKey ILORMUIEUYNTRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 112

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.84

logP 2.9653

PSA 221.65

MR 191.829

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -654.88481

PM7_Total_Energy_ev -10046.76201

PM7_Electronic_Energy_ev -120080.70298

PM7_Dipole_Debye 3.54953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 681.52

PM7_COSMO_Volue_cubic_ang 902.26

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.7978307086614174

OPENEYE_Name [(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-triacetoxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC2CC3C4(C(=CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)CC(CC4)OC6C(C(C(C(O6)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O

Canonical_SMILES CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C

InChI 1/C40H52O15/c1-20-31(51-22(3)42)32(52-23(4)43)33(53-24(5)44)35(50-20)54-28-13-14-36(6)26(18-28)12-15-39(48)29(36)19-30(55-34(46)25-8-10-27(45)11-9-25)37(7)38(47,21(2)41)16-17-40(37,39)49/h8-12,20,28-33,35,45,47-49H,13-19H2,1-7H3

InChI_3D 1S/C40H52O15/c1-20-31(51-22(3)42)32(52-23(4)43)33(53-24(5)44)35(50-20)54-28-13-14-36(6)26(18-28)12-15-39(48)29(36)19-30(55-34(46)25-8-10-27(45)11-9-25)37(7)38(47,21(2)41)16-17-40(37,39)49/h8-12,20,28-33,35,45,47-49H,13-19H2,1-7H3/t20-,28-,29+,30+,31-,32+,33+,35-,36-,37+,38+,39-,40+/m0/s1

AuxInfo 1/0/N:38,34,36,35,37,39,40,1,2,3,4,7,16,17,14,18,19,15,20,27,10,12,11,13,5,8,6,22,21,23,25,24,26,9,28,29,31,30,32,33,42,44,43,45,47,41,48,49,50,46,53,52,54,55,51/E:(8,9)(10,11)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;;;;s7;s8;;s16;;s18;;s20;s15s16;s20;;s24;s24;s25;s26;s8s17s21;s10s18;s23s30;s14s21;s19s31s32;s10;s11;s12;s13;s27;s29;s31;d9;d10;d11;d12;d13;s27s28;s6;s30;s32;s33;s9s23;s11s24;s12s25;s13s26;s22s28;s1;s2;s3;s4;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s47;s48;s49;s50;/rC:4.4999,10.9906,0;4.8005,9.2818,0;5.4899,11.1647,0;5.7905,9.4559,0;4.1602,10.05,0;6.1402,10.3983,0;-.4945,5.3792,0;.4897,5.2024,0;3.1753,9.8768,0;-.2218,11.5112,0;.2991,-1.706,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-.8377,6.3237,0;.8338,4.2617,0;2.4661,4.8522,0;2.1296,5.7998,0;-1.2202,9.9331,0;-1.87,9.1597,0;1.4557,7.6831,0;.8033,6.9157,0;1.8182,4.0831,0;1.1094,8.6341,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;-.222,9.7612,0;.1149,8.8112,0;-.1912,7.0929,0;-.5349,8.038,0;.6442,12.0111,0;.9412,-2.4727,0;-3.0916,-.5589,0;3.4795,.0762,0;-1.4725,3.1448,0;1.4809,5.031,0;-.8692,8.9893,0;2.5329,10.6431,0;-1.0878,12.0113,0;-.6859,-1.8787,0;-2.7875,-2.264,0;2.1516,-1.0358,0;0,2.0104,0;7.1251,10.5715,0;1.5027,10.0579,0;.4524,7.8583,0;-1.9689,7.0348,0;2.8329,8.9372,0;.642,-.7667,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.1781,11.3733,0;4.6286,8.8123,0;5.6597,11.635,0;6.1106,9.0718,0;-.8166,4.9967,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;.48,6.5342,0;2.2505,3.8319,0;1.1099,9.1341,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.3943,12.4442,0;.8942,11.5781,0;1.0773,12.2611,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.9582,8.4973,0;-.7801,9.4813,0;-1.3612,9.0783,0;7.2963,11.0413,0;1.8225,9.6735,0;.2819,8.3283,0;-2.4219,7.2463,0;

Duplicates CHEMBL5192899

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192899.sdf

Formula	C₄₀H₅₂O₁₅
MW	772.84
InChIKey	ILORMUIEUYNTRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	112
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.84
logP	2.9653
PSA	221.65
MR	191.829
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-654.88481
PM7_Total_Energy_ev	-10046.76201
PM7_Electronic_Energy_ev	-120080.70298
PM7_Dipole_Debye	3.54953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	681.52
PM7_COSMO_Volue_cubic_ang	902.26
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.7978307086614174
OPENEYE_Name	[(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-triacetoxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC2CC3C4(C(=CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)CC(CC4)OC6C(C(C(C(O6)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O
Canonical_SMILES	CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C
InChI	1/C40H52O15/c1-20-31(51-22(3)42)32(52-23(4)43)33(53-24(5)44)35(50-20)54-28-13-14-36(6)26(18-28)12-15-39(48)29(36)19-30(55-34(46)25-8-10-27(45)11-9-25)37(7)38(47,21(2)41)16-17-40(37,39)49/h8-12,20,28-33,35,45,47-49H,13-19H2,1-7H3
InChI_3D	1S/C40H52O15/c1-20-31(51-22(3)42)32(52-23(4)43)33(53-24(5)44)35(50-20)54-28-13-14-36(6)26(18-28)12-15-39(48)29(36)19-30(55-34(46)25-8-10-27(45)11-9-25)37(7)38(47,21(2)41)16-17-40(37,39)49/h8-12,20,28-33,35,45,47-49H,13-19H2,1-7H3/t20-,28-,29+,30+,31-,32+,33+,35-,36-,37+,38+,39-,40+/m0/s1
AuxInfo	1/0/N:38,34,36,35,37,39,40,1,2,3,4,7,16,17,14,18,19,15,20,27,10,12,11,13,5,8,6,22,21,23,25,24,26,9,28,29,31,30,32,33,42,44,43,45,47,41,48,49,50,46,53,52,54,55,51/E:(8,9)(10,11)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;;;;s7;s8;;s16;;s18;;s20;s15s16;s20;;s24;s24;s25;s26;s8s17s21;s10s18;s23s30;s14s21;s19s31s32;s10;s11;s12;s13;s27;s29;s31;d9;d10;d11;d12;d13;s27s28;s6;s30;s32;s33;s9s23;s11s24;s12s25;s13s26;s22s28;s1;s2;s3;s4;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s47;s48;s49;s50;/rC:4.4999,10.9906,0;4.8005,9.2818,0;5.4899,11.1647,0;5.7905,9.4559,0;4.1602,10.05,0;6.1402,10.3983,0;-.4945,5.3792,0;.4897,5.2024,0;3.1753,9.8768,0;-.2218,11.5112,0;.2991,-1.706,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-.8377,6.3237,0;.8338,4.2617,0;2.4661,4.8522,0;2.1296,5.7998,0;-1.2202,9.9331,0;-1.87,9.1597,0;1.4557,7.6831,0;.8033,6.9157,0;1.8182,4.0831,0;1.1094,8.6341,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;-.222,9.7612,0;.1149,8.8112,0;-.1912,7.0929,0;-.5349,8.038,0;.6442,12.0111,0;.9412,-2.4727,0;-3.0916,-.5589,0;3.4795,.0762,0;-1.4725,3.1448,0;1.4809,5.031,0;-.8692,8.9893,0;2.5329,10.6431,0;-1.0878,12.0113,0;-.6859,-1.8787,0;-2.7875,-2.264,0;2.1516,-1.0358,0;0,2.0104,0;7.1251,10.5715,0;1.5027,10.0579,0;.4524,7.8583,0;-1.9689,7.0348,0;2.8329,8.9372,0;.642,-.7667,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.1781,11.3733,0;4.6286,8.8123,0;5.6597,11.635,0;6.1106,9.0718,0;-.8166,4.9967,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;.48,6.5342,0;2.2505,3.8319,0;1.1099,9.1341,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.3943,12.4442,0;.8942,11.5781,0;1.0773,12.2611,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.9582,8.4973,0;-.7801,9.4813,0;-1.3612,9.0783,0;7.2963,11.0413,0;1.8225,9.6735,0;.2819,8.3283,0;-2.4219,7.2463,0;
Duplicates	CHEMBL5192899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192899.sdf