CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111333_s0 (12333)

Formula C₂₇H₄₀O₆S

MW 492.67

InChIKey ZXEZNSBAPZEXLR-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.635

PSA 126.2

MR 134.501

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.7005

PM7_Total_Energy_ev -5806.60342

PM7_Electronic_Energy_ev -61058.22915

PM7_Dipole_Debye 5.68221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 450.59

PM7_COSMO_Volue_cubic_ang 617.94

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.158020678938561

OPENEYE_Name (1~{S},8~{R},9~{R},10~{R},11~{S},13~{S},14~{R},17~{R})-11-hydroxy-10,13-dimethyl-1-(methylsulfanylmethyl)-3-oxo-17-pentanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-17-carboxylic acid

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(C(CC1=O)CSC)C)O)C)(C(=O)O)OC(=O)CCCC

Canonical_SMILES CCCCC(=O)O[C@@]1(CC[C@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@H]2CCC2=CC(=O)C[C@@H]([C@@]12C)CSC)C(=O)O

InChI 1/C27H40O6S/c1-5-6-7-22(30)33-27(24(31)32)11-10-20-19-9-8-16-12-18(28)13-17(15-34-4)26(16,3)23(19)21(29)14-25(20,27)2/h12,17,19-21,23,29H,5-11,13-15H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H40O6S/c1-5-6-7-22(30)33-27(24(31)32)11-10-20-19-9-8-16-12-18(28)13-17(15-34-4)26(16,3)23(19)21(29)14-25(20,27)2/h12,17,19-21,23,29H,5-11,13-15H2,1-4H3,(H,31,32)/t17-,19-,20-,21+,23+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:22,21,20,23,26,27,24,6,8,9,10,1,7,11,25,2,15,3,12,13,16,5,14,4,19,17,18,28,32,30,29,31,33,34/E:(31,32)/F:22,21,20,23,26,27,24,6,8,9,10,1,7,11,25,2,15,3,12,13,16,5,14,4,19,17,18,28,32,30,31,29,33,34/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;;s9;;s8;s9s12;s12;s7;s11s14;s2s14s15;s4s10;s11s13s18;s17;s19;;;s5;s15;s22;s24s26;d3;d4;d5;s4;s16;s5s18;s23s25;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:.8679,-.4977,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,1.5135,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0801,8.0045,0;-1.5482,4.3814,0;3.7863,6.071,0;-.2596,2.8519,0;5.3155,7.36,0;4.5509,6.7155,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;6.8474,3.6172,0;1.9981,4.1641,0;4.0908,4.366,0;-.9039,3.6167,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;1.19,1.8959,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;6.4024,7.6222,0;5.7579,8.3868,0;6.4624,8.3267,0;-1.1658,4.7036,0;-1.9306,4.0593,0;-1.8703,4.7638,0;3.464,6.4534,0;3.404,5.7488,0;.1228,3.174,0;-.642,2.5297,0;4.9933,7.7423,0;5.6378,6.9777,0;4.8731,6.3332,0;4.2287,7.0978,0;7.1695,3.9996,0;1.5057,4.2509,0;

Duplicates CHEMBL111333_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111333_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111333_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111333_s0.sdf

Formula	C₂₇H₄₀O₆S
MW	492.67
InChIKey	ZXEZNSBAPZEXLR-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.635
PSA	126.2
MR	134.501
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.7005
PM7_Total_Energy_ev	-5806.60342
PM7_Electronic_Energy_ev	-61058.22915
PM7_Dipole_Debye	5.68221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	450.59
PM7_COSMO_Volue_cubic_ang	617.94
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.158020678938561
OPENEYE_Name	(1~{S},8~{R},9~{R},10~{R},11~{S},13~{S},14~{R},17~{R})-11-hydroxy-10,13-dimethyl-1-(methylsulfanylmethyl)-3-oxo-17-pentanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(C(CC1=O)CSC)C)O)C)(C(=O)O)OC(=O)CCCC
Canonical_SMILES	CCCCC(=O)O[C@@]1(CC[C@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@H]2CCC2=CC(=O)C[C@@H]([C@@]12C)CSC)C(=O)O
InChI	1/C27H40O6S/c1-5-6-7-22(30)33-27(24(31)32)11-10-20-19-9-8-16-12-18(28)13-17(15-34-4)26(16,3)23(19)21(29)14-25(20,27)2/h12,17,19-21,23,29H,5-11,13-15H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H40O6S/c1-5-6-7-22(30)33-27(24(31)32)11-10-20-19-9-8-16-12-18(28)13-17(15-34-4)26(16,3)23(19)21(29)14-25(20,27)2/h12,17,19-21,23,29H,5-11,13-15H2,1-4H3,(H,31,32)/t17-,19-,20-,21+,23+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:22,21,20,23,26,27,24,6,8,9,10,1,7,11,25,2,15,3,12,13,16,5,14,4,19,17,18,28,32,30,29,31,33,34/E:(31,32)/F:22,21,20,23,26,27,24,6,8,9,10,1,7,11,25,2,15,3,12,13,16,5,14,4,19,17,18,28,32,30,31,29,33,34/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;;s9;;s8;s9s12;s12;s7;s11s14;s2s14s15;s4s10;s11s13s18;s17;s19;;;s5;s15;s22;s24s26;d3;d4;d5;s4;s16;s5s18;s23s25;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:.8679,-.4977,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,1.5135,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0801,8.0045,0;-1.5482,4.3814,0;3.7863,6.071,0;-.2596,2.8519,0;5.3155,7.36,0;4.5509,6.7155,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;6.8474,3.6172,0;1.9981,4.1641,0;4.0908,4.366,0;-.9039,3.6167,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;1.19,1.8959,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;6.4024,7.6222,0;5.7579,8.3868,0;6.4624,8.3267,0;-1.1658,4.7036,0;-1.9306,4.0593,0;-1.8703,4.7638,0;3.464,6.4534,0;3.404,5.7488,0;.1228,3.174,0;-.642,2.5297,0;4.9933,7.7423,0;5.6378,6.9777,0;4.8731,6.3332,0;4.2287,7.0978,0;7.1695,3.9996,0;1.5057,4.2509,0;
Duplicates	CHEMBL111333_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111333_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111333_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111333_s0.sdf