CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109654 (10388)

Formula C₁₂H₁₇NOS

MW 223.33

InChIKey IFUHTURYMZWNNJ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 6

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 2.95

logP 3.1883

PSA 67.9

MR 67.9117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.14332

PM7_Total_Energy_ev -2362.33774

PM7_Electronic_Energy_ev -14118.42183

PM7_Dipole_Debye 5.29606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 279.17

PM7_COSMO_Volue_cubic_ang 287.78

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.473135516196691

OPENEYE_Name ~{N}-phenyl-6-sulfanyl-hexanamide

SMILES c1ccc(cc1)NC(=O)CCCCCS

Canonical_SMILES SCCCCCC(=O)Nc1ccccc1

InChI 1/C12H17NOS/c14-12(9-5-2-6-10-15)13-11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H17NOS/c14-12(9-5-2-6-10-15)13-11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)

AuxInfo 1/1/N:1,10,2,3,9,11,4,5,8,12,6,7,13,14,15/E:(3,4)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s6s7;d7;s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;-1.366,8.5104,0;-.366,8.5104,0;.433,3.2604,0;-1.299,9.7604,0;

Duplicates CHEMBL109654

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109654.sdf

Formula	C₁₂H₁₇NOS
MW	223.33
InChIKey	IFUHTURYMZWNNJ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	6
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	2.95
logP	3.1883
PSA	67.9
MR	67.9117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.14332
PM7_Total_Energy_ev	-2362.33774
PM7_Electronic_Energy_ev	-14118.42183
PM7_Dipole_Debye	5.29606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	279.17
PM7_COSMO_Volue_cubic_ang	287.78
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.473135516196691
OPENEYE_Name	~{N}-phenyl-6-sulfanyl-hexanamide
SMILES	c1ccc(cc1)NC(=O)CCCCCS
Canonical_SMILES	SCCCCCC(=O)Nc1ccccc1
InChI	1/C12H17NOS/c14-12(9-5-2-6-10-15)13-11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H17NOS/c14-12(9-5-2-6-10-15)13-11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)
AuxInfo	1/1/N:1,10,2,3,9,11,4,5,8,12,6,7,13,14,15/E:(3,4)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s6s7;d7;s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;-1.366,8.5104,0;-.366,8.5104,0;.433,3.2604,0;-1.299,9.7604,0;
Duplicates	CHEMBL109654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109654.sdf