CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109665_s0 (10400)

Formula C₂₂H₃₂O₅S

MW 408.55

InChIKey WDFBTFYNBPQGET-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.8939

PSA 120.13

MR 110.342

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.55312

PM7_Total_Energy_ev -4788.6286

PM7_Electronic_Energy_ev -44841.42882

PM7_Dipole_Debye 6.03687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 380.59

PM7_COSMO_Volue_cubic_ang 495.15

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.2255

PM7_Electronigativity_ev 4.2255

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.1385615343154867

OPENEYE_Name (1~{S},8~{R},9~{R},10~{R},11~{S},13~{S},14~{R},17~{R})-11,17-dihydroxy-10,13-dimethyl-1-(methylsulfanylmethyl)-3-oxo-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)O

Canonical_SMILES CSC[C@H]1CC(=O)C=C2[C@]1(C)[C@@H]1[C@@H](O)C[C@]3([C@@H]([C@H]1CC2)CC[C@]3(O)C(=O)O)C

InChI 1/C22H32O5S/c1-20-10-17(24)18-15(16(20)6-7-22(20,27)19(25)26)5-4-12-8-14(23)9-13(11-28-3)21(12,18)2/h8,13,15-18,24,27H,4-7,9-11H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H32O5S/c1-20-10-17(24)18-15(16(20)6-7-22(20,27)19(25)26)5-4-12-8-14(23)9-13(11-28-3)21(12,18)2/h8,13,15-18,24,27H,4-7,9-11H2,1-3H3,(H,25,26)/t13-,15-,16-,17+,18+,20+,21+,22+/m1/s1

AuxInfo 1/1/N:20,19,21,5,7,8,9,1,6,10,22,2,14,3,11,12,15,13,4,18,16,17,23,26,24,25,27,28/E:(25,26)/F:20,19,21,5,7,8,9,1,6,10,22,2,14,3,11,12,15,13,4,18,16,17,23,26,25,24,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;;s8;;s7;s8s11;s11;s6;s10s13;s2s13s14;s4s9;s10s12s17;s16;s18;;s14;d3;d4;s4;s15;s17;s21s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;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;-1.5482,4.3814,0;-.2596,2.8519,0;-.8653,-.5013,0;6.0059,5.3067,0;7.3306,4.1908,0;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;-1.1658,4.7036,0;-1.9306,4.0593,0;-1.8703,4.7638,0;.1228,3.174,0;-.642,2.5297,0;7.6527,4.5732,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates CHEMBL109665_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109665_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109665_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109665_s0.sdf

Formula	C₂₂H₃₂O₅S
MW	408.55
InChIKey	WDFBTFYNBPQGET-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.8939
PSA	120.13
MR	110.342
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.55312
PM7_Total_Energy_ev	-4788.6286
PM7_Electronic_Energy_ev	-44841.42882
PM7_Dipole_Debye	6.03687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	380.59
PM7_COSMO_Volue_cubic_ang	495.15
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.2255
PM7_Electronigativity_ev	4.2255
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.1385615343154867
OPENEYE_Name	(1~{S},8~{R},9~{R},10~{R},11~{S},13~{S},14~{R},17~{R})-11,17-dihydroxy-10,13-dimethyl-1-(methylsulfanylmethyl)-3-oxo-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)O
Canonical_SMILES	CSC[C@H]1CC(=O)C=C2[C@]1(C)[C@@H]1[C@@H](O)C[C@]3([C@@H]([C@H]1CC2)CC[C@]3(O)C(=O)O)C
InChI	1/C22H32O5S/c1-20-10-17(24)18-15(16(20)6-7-22(20,27)19(25)26)5-4-12-8-14(23)9-13(11-28-3)21(12,18)2/h8,13,15-18,24,27H,4-7,9-11H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H32O5S/c1-20-10-17(24)18-15(16(20)6-7-22(20,27)19(25)26)5-4-12-8-14(23)9-13(11-28-3)21(12,18)2/h8,13,15-18,24,27H,4-7,9-11H2,1-3H3,(H,25,26)/t13-,15-,16-,17+,18+,20+,21+,22+/m1/s1
AuxInfo	1/1/N:20,19,21,5,7,8,9,1,6,10,22,2,14,3,11,12,15,13,4,18,16,17,23,26,24,25,27,28/E:(25,26)/F:20,19,21,5,7,8,9,1,6,10,22,2,14,3,11,12,15,13,4,18,16,17,23,26,25,24,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;;s8;;s7;s8s11;s11;s6;s10s13;s2s13s14;s4s9;s10s12s17;s16;s18;;s14;d3;d4;s4;s15;s17;s21s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;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;-1.5482,4.3814,0;-.2596,2.8519,0;-.8653,-.5013,0;6.0059,5.3067,0;7.3306,4.1908,0;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;-1.1658,4.7036,0;-1.9306,4.0593,0;-1.8703,4.7638,0;.1228,3.174,0;-.642,2.5297,0;7.6527,4.5732,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	CHEMBL109665_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109665_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109665_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109665_s0.sdf