CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112311 (13480)

Formula C₁₉H₂₃NOS

MW 313.46

InChIKey QTXIBRBGYJCFEU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.2454

PSA 67.9

MR 98.1547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.9395

PM7_Total_Energy_ev -3303.06884

PM7_Electronic_Energy_ev -25086.44432

PM7_Dipole_Debye 3.64737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 349.39

PM7_COSMO_Volue_cubic_ang 405.84

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.480549430233968

OPENEYE_Name ~{N}-(4-phenylphenyl)-7-sulfanyl-heptanamide

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)CCCCCCS

Canonical_SMILES SCCCCCCC(=O)Nc1ccc(cc1)c1ccccc1

InChI 1/C19H23NOS/c21-19(10-6-1-2-7-15-22)20-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H23NOS/c21-19(10-6-1-2-7-15-22)20-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)

AuxInfo 1/1/N:16,17,1,2,3,15,18,4,5,14,6,7,8,9,19,10,11,12,13,20,21,22/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s14;s15;s16;s17;s18;s12s13;d13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,6.5208,0;-.866,7.5208,0;-.866,8.5208,0;-.866,9.5208,0;-.866,10.5208,0;-.866,11.5208,0;-.866,12.5208,0;0,6.0208,0;-1.7321,6.0208,0;-.866,13.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.366,7.5208,0;-.366,7.5208,0;-1.366,8.5208,0;-.366,8.5208,0;-1.366,9.5208,0;-.366,9.5208,0;-1.366,10.5208,0;-.366,10.5208,0;-1.366,11.5208,0;-.366,11.5208,0;-1.366,12.5208,0;-.366,12.5208,0;.433,6.2708,0;-1.299,13.7708,0;

Duplicates CHEMBL112311

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112311.sdf

Formula	C₁₉H₂₃NOS
MW	313.46
InChIKey	QTXIBRBGYJCFEU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.2454
PSA	67.9
MR	98.1547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.9395
PM7_Total_Energy_ev	-3303.06884
PM7_Electronic_Energy_ev	-25086.44432
PM7_Dipole_Debye	3.64737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	349.39
PM7_COSMO_Volue_cubic_ang	405.84
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.480549430233968
OPENEYE_Name	~{N}-(4-phenylphenyl)-7-sulfanyl-heptanamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)CCCCCCS
Canonical_SMILES	SCCCCCCC(=O)Nc1ccc(cc1)c1ccccc1
InChI	1/C19H23NOS/c21-19(10-6-1-2-7-15-22)20-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H23NOS/c21-19(10-6-1-2-7-15-22)20-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)
AuxInfo	1/1/N:16,17,1,2,3,15,18,4,5,14,6,7,8,9,19,10,11,12,13,20,21,22/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s14;s15;s16;s17;s18;s12s13;d13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,6.5208,0;-.866,7.5208,0;-.866,8.5208,0;-.866,9.5208,0;-.866,10.5208,0;-.866,11.5208,0;-.866,12.5208,0;0,6.0208,0;-1.7321,6.0208,0;-.866,13.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.366,7.5208,0;-.366,7.5208,0;-1.366,8.5208,0;-.366,8.5208,0;-1.366,9.5208,0;-.366,9.5208,0;-1.366,10.5208,0;-.366,10.5208,0;-1.366,11.5208,0;-.366,11.5208,0;-1.366,12.5208,0;-.366,12.5208,0;.433,6.2708,0;-1.299,13.7708,0;
Duplicates	CHEMBL112311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112311.sdf