CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196456 (2539244)

Formula C₂₂H₃₂O₃S

MW 376.55

InChIKey WYYJSMZDXRZIGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.039

PSA 79.67

MR 107.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.37308

PM7_Total_Energy_ev -4197.88853

PM7_Electronic_Energy_ev -37748.31974

PM7_Dipole_Debye 5.65705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 371.75

PM7_COSMO_Volue_cubic_ang 470.89

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.287656933652122

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

SMILES C1=C2CCC3C4CC(=O)C(C4(CCC3C2(CCC1=O)C)C)CSCCO

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

InChI 1/C22H32O3S/c1-21-7-5-15(24)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-20(25)19(22)13-26-10-9-23/h11,16-19,23H,3-10,12-13H2,1-2H3

InChI_3D 1S/C22H32O3S/c1-21-7-5-15(24)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-20(25)19(22)13-26-10-9-23/h11,16-19,23H,3-10,12-13H2,1-2H3/t16-,17+,18+,19+,21+,22+/m1/s1

AuxInfo 1/0/N:18,19,5,8,6,10,9,11,21,22,1,7,20,2,3,14,15,13,12,4,16,17,25,23,24,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;;s10;s4;s7;s8s13;s10s14;s2s9s15;s11s12s13;s16;s17;s12;;s21;d3;d4;s21;s20s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.0928,2.5162,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.3461,4.3663,0;8.2788,6.6608,0;7.6346,5.896,0;-.8653,-.5013,0;6.9606,3.013,0;8.9231,7.4256,0;6.9904,5.1312,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;5.9637,4.6885,0;6.7285,4.0442,0;7.8964,6.9829,0;8.6613,6.3387,0;8.017,5.5739,0;7.2522,6.2181,0;8.753,7.8958,0;

Duplicates CHEMBL5196456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196456.sdf

Formula	C₂₂H₃₂O₃S
MW	376.55
InChIKey	WYYJSMZDXRZIGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.039
PSA	79.67
MR	107.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.37308
PM7_Total_Energy_ev	-4197.88853
PM7_Electronic_Energy_ev	-37748.31974
PM7_Dipole_Debye	5.65705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	371.75
PM7_COSMO_Volue_cubic_ang	470.89
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.287656933652122
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-(2-hydroxyethylsulfanylmethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-dione
SMILES	C1=C2CCC3C4CC(=O)C(C4(CCC3C2(CCC1=O)C)C)CSCCO
Canonical_SMILES	OCCSC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C22H32O3S/c1-21-7-5-15(24)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-20(25)19(22)13-26-10-9-23/h11,16-19,23H,3-10,12-13H2,1-2H3
InChI_3D	1S/C22H32O3S/c1-21-7-5-15(24)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-20(25)19(22)13-26-10-9-23/h11,16-19,23H,3-10,12-13H2,1-2H3/t16-,17+,18+,19+,21+,22+/m1/s1
AuxInfo	1/0/N:18,19,5,8,6,10,9,11,21,22,1,7,20,2,3,14,15,13,12,4,16,17,25,23,24,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;;s10;s4;s7;s8s13;s10s14;s2s9s15;s11s12s13;s16;s17;s12;;s21;d3;d4;s21;s20s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.0928,2.5162,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.3461,4.3663,0;8.2788,6.6608,0;7.6346,5.896,0;-.8653,-.5013,0;6.9606,3.013,0;8.9231,7.4256,0;6.9904,5.1312,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;5.9637,4.6885,0;6.7285,4.0442,0;7.8964,6.9829,0;8.6613,6.3387,0;8.017,5.5739,0;7.2522,6.2181,0;8.753,7.8958,0;
Duplicates	CHEMBL5196456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196456.sdf