CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197727 (2540624)

Formula C₉H₁₁NOS

MW 181.25

InChIKey VLDODKDSYUJVAK-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

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 1.67

logP 1.9363

PSA 67.9

MR 53.6497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.94831

PM7_Total_Energy_ev -1912.47822

PM7_Electronic_Energy_ev -10209.02888

PM7_Dipole_Debye 2.91903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 216.42

PM7_COSMO_Volue_cubic_ang 219.76

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.11714122236671

OPENEYE_Name ~{N}-(p-tolyl)-2-sulfanyl-acetamide

SMILES c1cc(ccc1C)NC(=O)CS

Canonical_SMILES SCC(=O)Nc1ccc(cc1)C

InChI 1/C9H11NOS/c1-7-2-4-8(5-3-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H11NOS/c1-7-2-4-8(5-3-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCNOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s6s7;d7;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;-1.299,5.7604,0;

Duplicates CHEMBL5197727

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197727.sdf

Formula	C₉H₁₁NOS
MW	181.25
InChIKey	VLDODKDSYUJVAK-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
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	1.67
logP	1.9363
PSA	67.9
MR	53.6497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.94831
PM7_Total_Energy_ev	-1912.47822
PM7_Electronic_Energy_ev	-10209.02888
PM7_Dipole_Debye	2.91903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	216.42
PM7_COSMO_Volue_cubic_ang	219.76
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.11714122236671
OPENEYE_Name	~{N}-(p-tolyl)-2-sulfanyl-acetamide
SMILES	c1cc(ccc1C)NC(=O)CS
Canonical_SMILES	SCC(=O)Nc1ccc(cc1)C
InChI	1/C9H11NOS/c1-7-2-4-8(5-3-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NOS/c1-7-2-4-8(5-3-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCNOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s6s7;d7;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;-1.299,5.7604,0;
Duplicates	CHEMBL5197727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197727.sdf