CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191346 (2533661)

Formula C₃₁H₄₆O₄

MW 482.7

InChIKey ZSGNSVJIEBNMON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.04

logP 6.8715

PSA 66.76

MR 142.27

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.10668

PM7_Total_Energy_ev -5611.91078

PM7_Electronic_Energy_ev -60855.76647

PM7_Dipole_Debye 1.81147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 467.97

PM7_COSMO_Volue_cubic_ang 639.68

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.572431158623722

OPENEYE_Name (3-hydroxyphenyl)methyl (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

SMILES c1cc(cc(c1)O)COC(=O)CCC(C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OCc1cccc(c1)O)C)C)C

InChI 1/C31H46O4/c1-20(7-12-29(34)35-19-21-5-4-6-23(32)17-21)26-10-11-27-25-9-8-22-18-24(33)13-15-30(22,2)28(25)14-16-31(26,27)3/h4-6,17,20,22,24-28,32-33H,7-16,18-19H2,1-3H3

InChI_3D 1S/C31H46O4/c1-20(7-12-29(34)35-19-21-5-4-6-23(32)17-21)26-10-11-27-25-9-8-22-18-24(33)13-15-30(22,2)28(25)14-16-31(26,27)3/h4-6,17,20,22,24-28,32-33H,7-16,18-19H2,1-3H3/t20-,22-,24-,25+,26-,27+,28+,30+,31-/m1/s1

AuxInfo 1/0/N:27,25,26,1,2,3,30,8,9,12,10,29,13,11,15,14,4,16,28,31,5,17,6,22,18,21,19,20,7,23,24,33,34,32,35/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;;s10;;s11;s13;;s8s16;s9;s10s18;s11s18;s12;s13s16;s15s17s20;s14s19s21;s23;s24;;s5;s7;s29;s21s27s30;d7;s6;s22;s7s28;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;/rC:8.3255,10.2054,0;7.5637,9.5575,0;9.2713,9.865,0;8.6839,8.2325,0;7.7381,8.5728,0;9.4554,8.8769,0;6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.9735,7.9283,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;10.3963,8.5383,0;-.5953,-1.6456,0;6.2089,7.2839,0;8.2362,10.6973,0;7.0932,9.7268,0;9.6522,10.189,0;8.7711,7.7402,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.2957,7.546,0;6.6512,8.3107,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;10.7781,8.8611,0;-1.0876,-1.7334,0;

Duplicates CHEMBL5191346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191346.sdf

Formula	C₃₁H₄₆O₄
MW	482.7
InChIKey	ZSGNSVJIEBNMON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.04
logP	6.8715
PSA	66.76
MR	142.27
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.10668
PM7_Total_Energy_ev	-5611.91078
PM7_Electronic_Energy_ev	-60855.76647
PM7_Dipole_Debye	1.81147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	467.97
PM7_COSMO_Volue_cubic_ang	639.68
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.572431158623722
OPENEYE_Name	(3-hydroxyphenyl)methyl (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	c1cc(cc(c1)O)COC(=O)CCC(C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OCc1cccc(c1)O)C)C)C
InChI	1/C31H46O4/c1-20(7-12-29(34)35-19-21-5-4-6-23(32)17-21)26-10-11-27-25-9-8-22-18-24(33)13-15-30(22,2)28(25)14-16-31(26,27)3/h4-6,17,20,22,24-28,32-33H,7-16,18-19H2,1-3H3
InChI_3D	1S/C31H46O4/c1-20(7-12-29(34)35-19-21-5-4-6-23(32)17-21)26-10-11-27-25-9-8-22-18-24(33)13-15-30(22,2)28(25)14-16-31(26,27)3/h4-6,17,20,22,24-28,32-33H,7-16,18-19H2,1-3H3/t20-,22-,24-,25+,26-,27+,28+,30+,31-/m1/s1
AuxInfo	1/0/N:27,25,26,1,2,3,30,8,9,12,10,29,13,11,15,14,4,16,28,31,5,17,6,22,18,21,19,20,7,23,24,33,34,32,35/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;;s10;;s11;s13;;s8s16;s9;s10s18;s11s18;s12;s13s16;s15s17s20;s14s19s21;s23;s24;;s5;s7;s29;s21s27s30;d7;s6;s22;s7s28;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;/rC:8.3255,10.2054,0;7.5637,9.5575,0;9.2713,9.865,0;8.6839,8.2325,0;7.7381,8.5728,0;9.4554,8.8769,0;6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.9735,7.9283,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;10.3963,8.5383,0;-.5953,-1.6456,0;6.2089,7.2839,0;8.2362,10.6973,0;7.0932,9.7268,0;9.6522,10.189,0;8.7711,7.7402,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.2957,7.546,0;6.6512,8.3107,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;10.7781,8.8611,0;-1.0876,-1.7334,0;
Duplicates	CHEMBL5191346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191346.sdf