CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111893_t0 (12989)

Formula C₁₇H₂₄ClNO₂S

MW 341.9

InChIKey NOADUDPHAZLZLW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.2993

PSA 91.62

MR 96.6528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.91116

PM7_Total_Energy_ev -3633.08862

PM7_Electronic_Energy_ev -28784.23225

PM7_Dipole_Debye 2.98891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 347.52

PM7_COSMO_Volue_cubic_ang 421.88

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.928166508987701

OPENEYE_Name (1~{Z})-5-chloro-2-hydroxy-~{N}-[[(1~{R},5~{R})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzenecarboximidothioic acid

SMILES c1cc(cc(c1O)C(=NCC2(CC(CC(C2)(C)C)O)C)S)Cl

Canonical_SMILES O[C@H]1C[C@](C)(C/N=C(/c2cc(Cl)ccc2O)S)CC(C1)(C)C

InChI 1/C17H24ClNO2S/c1-16(2)7-12(20)8-17(3,9-16)10-19-15(22)13-6-11(18)4-5-14(13)21/h4-6,12,20-21H,7-10H2,1-3H3,(H,19,22)/f/h22H

InChI_3D 1S/C17H24ClNO2S/c1-16(2)7-12(20)8-17(3,9-16)10-19-15(22)13-6-11(18)4-5-14(13)21/h4-6,12,20-21H,7-10H2,1-3H3,(H,19,22)/t12-,17+/m1/s1

AuxInfo 1/1/N:14,15,16,2,1,3,8,9,10,17,6,11,4,5,7,12,13,22,18,20,19,21/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8s9;s8s10;s9s10;s12;s12;s13;s13;w7s17;s5;s11;s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;6.2335,2.1891,0;4.5258,2.4962,0;5.1136,.8638,0;5.4716,2.8368,0;6.0594,1.2044,0;4.342,1.508,0;6.359,-.5198,0;7.0594,1.2029,0;2.7008,2.1154,0;3.4648,-.0063,0;2.5995,.495,0;0,-1,0;6.8181,3.9545,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.703,2.017,0;6.4854,2.6211,0;4.4416,2.9891,0;4.0258,2.4999,0;4.7308,.5422,0;5.363,.4304,0;5.2235,3.2709,0;5.8664,-.6054,0;6.8517,-.4341,0;6.4447,-1.0124,0;7.0601,1.7029,0;7.0586,.7029,0;7.5594,1.2022,0;2.8744,2.5843,0;2.5273,1.6465,0;2.2319,2.2889,0;3.2142,-.4389,0;3.8975,-.2569,0;.433,-1.25,0;6.7339,4.4473,0;2.164,-1.2544,0;

Duplicates CHEMBL111893_t0;CHEMBL116385_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111893_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111893_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111893_t0.sdf

Formula	C₁₇H₂₄ClNO₂S
MW	341.9
InChIKey	NOADUDPHAZLZLW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.2993
PSA	91.62
MR	96.6528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.91116
PM7_Total_Energy_ev	-3633.08862
PM7_Electronic_Energy_ev	-28784.23225
PM7_Dipole_Debye	2.98891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	347.52
PM7_COSMO_Volue_cubic_ang	421.88
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.928166508987701
OPENEYE_Name	(1~{Z})-5-chloro-2-hydroxy-~{N}-[[(1~{R},5~{R})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzenecarboximidothioic acid
SMILES	c1cc(cc(c1O)C(=NCC2(CC(CC(C2)(C)C)O)C)S)Cl
Canonical_SMILES	O[C@H]1C[C@](C)(C/N=C(/c2cc(Cl)ccc2O)S)CC(C1)(C)C
InChI	1/C17H24ClNO2S/c1-16(2)7-12(20)8-17(3,9-16)10-19-15(22)13-6-11(18)4-5-14(13)21/h4-6,12,20-21H,7-10H2,1-3H3,(H,19,22)/f/h22H
InChI_3D	1S/C17H24ClNO2S/c1-16(2)7-12(20)8-17(3,9-16)10-19-15(22)13-6-11(18)4-5-14(13)21/h4-6,12,20-21H,7-10H2,1-3H3,(H,19,22)/t12-,17+/m1/s1
AuxInfo	1/1/N:14,15,16,2,1,3,8,9,10,17,6,11,4,5,7,12,13,22,18,20,19,21/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8s9;s8s10;s9s10;s12;s12;s13;s13;w7s17;s5;s11;s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;6.2335,2.1891,0;4.5258,2.4962,0;5.1136,.8638,0;5.4716,2.8368,0;6.0594,1.2044,0;4.342,1.508,0;6.359,-.5198,0;7.0594,1.2029,0;2.7008,2.1154,0;3.4648,-.0063,0;2.5995,.495,0;0,-1,0;6.8181,3.9545,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.703,2.017,0;6.4854,2.6211,0;4.4416,2.9891,0;4.0258,2.4999,0;4.7308,.5422,0;5.363,.4304,0;5.2235,3.2709,0;5.8664,-.6054,0;6.8517,-.4341,0;6.4447,-1.0124,0;7.0601,1.7029,0;7.0586,.7029,0;7.5594,1.2022,0;2.8744,2.5843,0;2.5273,1.6465,0;2.2319,2.2889,0;3.2142,-.4389,0;3.8975,-.2569,0;.433,-1.25,0;6.7339,4.4473,0;2.164,-1.2544,0;
Duplicates	CHEMBL111893_t0;CHEMBL116385_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111893_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111893_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111893_t0.sdf