CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111805 (12896)

Formula C₁₄H₂₁NOS

MW 251.39

InChIKey JFBCFMATMCVPKQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.0116

PSA 54.4

MR 77.1877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.95612

PM7_Total_Energy_ev -2662.10334

PM7_Electronic_Energy_ev -18865.74926

PM7_Dipole_Debye 3.29512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 279.95

PM7_COSMO_Volue_cubic_ang 336.3

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.195

PM7_Electronigativity_ev 4.195

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.036337074751215

OPENEYE_Name 7-methylsulfanyl-~{N}-phenyl-heptanamide

SMILES c1ccc(cc1)NC(=O)CCCCCCSC

Canonical_SMILES CSCCCCCCC(=O)Nc1ccccc1

InChI 1/C14H21NOS/c1-17-12-8-3-2-7-11-14(16)15-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H21NOS/c1-17-12-8-3-2-7-11-14(16)15-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,15,16)

AuxInfo 1/1/N:8,11,12,1,2,3,10,13,4,5,9,14,6,7,15,16,17/E:(5,6)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;s12;s13;s6s7;d7;s8s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,9.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.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;-.366,11.5104,0;-1.366,11.5104,0;-.866,12.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-.366,9.5104,0;-1.366,9.5104,0;.433,3.2604,0;

Duplicates CHEMBL111805

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111805.sdf

Formula	C₁₄H₂₁NOS
MW	251.39
InChIKey	JFBCFMATMCVPKQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.0116
PSA	54.4
MR	77.1877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.95612
PM7_Total_Energy_ev	-2662.10334
PM7_Electronic_Energy_ev	-18865.74926
PM7_Dipole_Debye	3.29512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	279.95
PM7_COSMO_Volue_cubic_ang	336.3
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.195
PM7_Electronigativity_ev	4.195
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.036337074751215
OPENEYE_Name	7-methylsulfanyl-~{N}-phenyl-heptanamide
SMILES	c1ccc(cc1)NC(=O)CCCCCCSC
Canonical_SMILES	CSCCCCCCC(=O)Nc1ccccc1
InChI	1/C14H21NOS/c1-17-12-8-3-2-7-11-14(16)15-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H21NOS/c1-17-12-8-3-2-7-11-14(16)15-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,15,16)
AuxInfo	1/1/N:8,11,12,1,2,3,10,13,4,5,9,14,6,7,15,16,17/E:(5,6)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;s12;s13;s6s7;d7;s8s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,9.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.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;-.366,11.5104,0;-1.366,11.5104,0;-.866,12.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-.366,9.5104,0;-1.366,9.5104,0;.433,3.2604,0;
Duplicates	CHEMBL111805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111805.sdf