CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111962_t0 (13081)

Formula C₁₇H₂₅NO₂S

MW 307.45

InChIKey FPYMVLXIRMZSOG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

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 4.22

logP 3.6459

PSA 91.62

MR 91.6428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.9727

PM7_Total_Energy_ev -3379.65098

PM7_Electronic_Energy_ev -26238.21153

PM7_Dipole_Debye 4.07188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 337.03

PM7_COSMO_Volue_cubic_ang 396.67

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.7962010096785757

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

SMILES c1ccc(c(c1)C(=NCC2(CC(CC(C2)(C)C)O)C)S)O

Canonical_SMILES O[C@@H]1C[C@](C)(C/N=C(/c2ccccc2O)S)CC(C1)(C)C

InChI 1/C17H25NO2S/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/f/h21H

InChI_3D 1S/C17H25NO2S/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/t12-,17-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,8,9,10,17,11,5,6,7,12,13,18,20,19,21/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s8s10;s9s10;s12;s12;s13;s13;w7s17;s6;s11;s7;s1;s2;s3;s4;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;6.7523,4.3824,0;5.4286,5.5041,0;5.1189,3.797,0;6.4176,5.3247,0;6.108,3.6176,0;4.7742,4.7412,0;5.5029,1.9755,0;7.6209,2.7381,0;3.6586,6.0895,0;3.2561,3.8707,0;2.3886,3.3732,0;0,3.0104,0;8.1431,5.6168,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.0722,3.9981,0;7.1868,4.6298,0;5.6028,5.9728,0;4.9978,5.758,0;4.6264,3.7107,0;5.1174,3.297,0;6.4206,5.8247,0;5.0338,2.1484,0;5.9721,1.8026,0;5.3301,1.5063,0;7.3696,2.3058,0;7.8722,3.1703,0;8.0531,2.4868,0;4.0438,6.4082,0;3.2733,5.7707,0;3.3398,6.4747,0;3.0073,4.3044,0;3.5048,3.4369,0;-.433,3.2604,0;8.3173,6.0855,0;3.6839,2.1194,0;

Duplicates CHEMBL111962_t0;CHEMBL324055_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111962_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111962_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111962_t0.sdf

Formula	C₁₇H₂₅NO₂S
MW	307.45
InChIKey	FPYMVLXIRMZSOG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
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	4.22
logP	3.6459
PSA	91.62
MR	91.6428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.9727
PM7_Total_Energy_ev	-3379.65098
PM7_Electronic_Energy_ev	-26238.21153
PM7_Dipole_Debye	4.07188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	337.03
PM7_COSMO_Volue_cubic_ang	396.67
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.7962010096785757
OPENEYE_Name	(1~{Z})-2-hydroxy-~{N}-[[(1~{R},5~{S})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzenecarboximidothioic acid
SMILES	c1ccc(c(c1)C(=NCC2(CC(CC(C2)(C)C)O)C)S)O
Canonical_SMILES	O[C@@H]1C[C@](C)(C/N=C(/c2ccccc2O)S)CC(C1)(C)C
InChI	1/C17H25NO2S/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/f/h21H
InChI_3D	1S/C17H25NO2S/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/t12-,17-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,8,9,10,17,11,5,6,7,12,13,18,20,19,21/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s8s10;s9s10;s12;s12;s13;s13;w7s17;s6;s11;s7;s1;s2;s3;s4;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;6.7523,4.3824,0;5.4286,5.5041,0;5.1189,3.797,0;6.4176,5.3247,0;6.108,3.6176,0;4.7742,4.7412,0;5.5029,1.9755,0;7.6209,2.7381,0;3.6586,6.0895,0;3.2561,3.8707,0;2.3886,3.3732,0;0,3.0104,0;8.1431,5.6168,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.0722,3.9981,0;7.1868,4.6298,0;5.6028,5.9728,0;4.9978,5.758,0;4.6264,3.7107,0;5.1174,3.297,0;6.4206,5.8247,0;5.0338,2.1484,0;5.9721,1.8026,0;5.3301,1.5063,0;7.3696,2.3058,0;7.8722,3.1703,0;8.0531,2.4868,0;4.0438,6.4082,0;3.2733,5.7707,0;3.3398,6.4747,0;3.0073,4.3044,0;3.5048,3.4369,0;-.433,3.2604,0;8.3173,6.0855,0;3.6839,2.1194,0;
Duplicates	CHEMBL111962_t0;CHEMBL324055_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111962_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111962_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111962_t0.sdf