CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112364 (13547)

Formula C₁₃H₁₉NOS

MW 237.36

InChIKey HCPPYAZFTICCOW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 8

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 0

XLogP3 0

XLogP 3.41

logP 3.2975

PSA 67.9

MR 71.4022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.02146

PM7_Total_Energy_ev -2512.09521

PM7_Electronic_Energy_ev -16017.10569

PM7_Dipole_Debye 1.85855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 296.23

PM7_COSMO_Volue_cubic_ang 314.11

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.5342017709563165

OPENEYE_Name ~{N}-(6-sulfanylhexyl)benzamide

SMILES c1ccc(cc1)C(=O)NCCCCCCS

Canonical_SMILES SCCCCCCNC(=O)c1ccccc1

InChI 1/C13H19NOS/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-16/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H19NOS/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-16/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,14,15)

AuxInfo 1/1/N:8,9,1,2,3,10,11,4,5,12,13,6,7,14,15,16/E:(4,5)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s11;s7s12;d7;s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,8.5104,0;-.866,4.5104,0;-.866,9.5104,0;-.866,3.5104,0;.866,3.5104,0;-.866,10.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-1.299,3.2604,0;-1.299,10.7604,0;

Duplicates CHEMBL112364

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112364.sdf

Formula	C₁₃H₁₉NOS
MW	237.36
InChIKey	HCPPYAZFTICCOW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	8
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	0
XLogP3	0
XLogP	3.41
logP	3.2975
PSA	67.9
MR	71.4022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.02146
PM7_Total_Energy_ev	-2512.09521
PM7_Electronic_Energy_ev	-16017.10569
PM7_Dipole_Debye	1.85855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	296.23
PM7_COSMO_Volue_cubic_ang	314.11
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.5342017709563165
OPENEYE_Name	~{N}-(6-sulfanylhexyl)benzamide
SMILES	c1ccc(cc1)C(=O)NCCCCCCS
Canonical_SMILES	SCCCCCCNC(=O)c1ccccc1
InChI	1/C13H19NOS/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-16/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H19NOS/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-16/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,14,15)
AuxInfo	1/1/N:8,9,1,2,3,10,11,4,5,12,13,6,7,14,15,16/E:(4,5)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s11;s7s12;d7;s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,8.5104,0;-.866,4.5104,0;-.866,9.5104,0;-.866,3.5104,0;.866,3.5104,0;-.866,10.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-1.299,3.2604,0;-1.299,10.7604,0;
Duplicates	CHEMBL112364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112364.sdf