CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112289_t0 (13456)

Formula C₁₈H₂₇NO₂S

MW 321.48

InChIKey SDVGRZJSVRRUAK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

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 4.52

logP 3.9543

PSA 91.62

MR 96.6088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.96885

PM7_Total_Energy_ev -3529.77731

PM7_Electronic_Energy_ev -28728.59314

PM7_Dipole_Debye 4.70996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 347.54

PM7_COSMO_Volue_cubic_ang 415.56

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.7459776476213245

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

SMILES c1cc(c(cc1C)C(=NCC2(CC(CC(C2)(C)C)O)C)S)O

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

InChI 1/C18H27NO2S/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/f/h22H

InChI_3D 1S/C18H27NO2S/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18+/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,8,9,10,18,5,11,4,6,7,12,13,19,21,20,22/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s8s9;s8s10;s9s10;s5;s12;s12;s13;s13;w7s18;s6;s11;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;5.6746,4.754,0;5.9742,3.045,0;4.3444,3.64,0;6.3189,3.9892,0;4.6891,4.5842,0;4.9852,2.8656,0;0,-1,0;3.7046,4.7598,0;4.6942,6.3342,0;5.5853,1.2217,0;3.467,1.995,0;2.5995,1.4976,0;0,3.0104,0;7.4425,5.3309,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.5045,5.2242,0;6.1076,5.004,0;6.4667,2.9586,0;5.9756,2.545,0;4.0211,3.2585,0;3.9121,3.8912,0;6.7519,3.7392,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3.6169,4.2675,0;3.7924,5.252,0;3.2124,4.8476,0;4.1942,6.3357,0;5.1942,6.3327,0;4.6957,6.8342,0;6.055,1.3932,0;5.1156,1.0502,0;5.7568,.752,0;3.7158,1.5613,0;3.2183,2.4288,0;-.433,3.2604,0;7.935,5.2445,0;2.1717,3.2489,0;

Duplicates CHEMBL112289_t0;CHEMBL115139_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112289_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112289_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112289_t0.sdf

Formula	C₁₈H₂₇NO₂S
MW	321.48
InChIKey	SDVGRZJSVRRUAK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
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	4.52
logP	3.9543
PSA	91.62
MR	96.6088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.96885
PM7_Total_Energy_ev	-3529.77731
PM7_Electronic_Energy_ev	-28728.59314
PM7_Dipole_Debye	4.70996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	347.54
PM7_COSMO_Volue_cubic_ang	415.56
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.7459776476213245
OPENEYE_Name	(1~{Z})-2-hydroxy-~{N}-[[(1~{R},5~{R})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]-5-methyl-benzenecarboximidothioic acid
SMILES	c1cc(c(cc1C)C(=NCC2(CC(CC(C2)(C)C)O)C)S)O
Canonical_SMILES	O[C@H]1C[C@](C)(C/N=C(/c2cc(C)ccc2O)S)CC(C1)(C)C
InChI	1/C18H27NO2S/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/f/h22H
InChI_3D	1S/C18H27NO2S/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18+/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,8,9,10,18,5,11,4,6,7,12,13,19,21,20,22/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s8s9;s8s10;s9s10;s5;s12;s12;s13;s13;w7s18;s6;s11;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;5.6746,4.754,0;5.9742,3.045,0;4.3444,3.64,0;6.3189,3.9892,0;4.6891,4.5842,0;4.9852,2.8656,0;0,-1,0;3.7046,4.7598,0;4.6942,6.3342,0;5.5853,1.2217,0;3.467,1.995,0;2.5995,1.4976,0;0,3.0104,0;7.4425,5.3309,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.5045,5.2242,0;6.1076,5.004,0;6.4667,2.9586,0;5.9756,2.545,0;4.0211,3.2585,0;3.9121,3.8912,0;6.7519,3.7392,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3.6169,4.2675,0;3.7924,5.252,0;3.2124,4.8476,0;4.1942,6.3357,0;5.1942,6.3327,0;4.6957,6.8342,0;6.055,1.3932,0;5.1156,1.0502,0;5.7568,.752,0;3.7158,1.5613,0;3.2183,2.4288,0;-.433,3.2604,0;7.935,5.2445,0;2.1717,3.2489,0;
Duplicates	CHEMBL112289_t0;CHEMBL115139_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112289_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112289_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112289_t0.sdf