CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188593 (2530579)

Formula C₉H₁₁NOS

MW 181.25

InChIKey DTIAYBYJXZBQDD-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 -22.53132

PM7_Total_Energy_ev -1912.50121

PM7_Electronic_Energy_ev -10245.75802

PM7_Dipole_Debye 3.47957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 216.57

PM7_COSMO_Volue_cubic_ang 220.05

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.1621518404907976

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

SMILES c1cc(cc(c1)NC(=O)CS)C

Canonical_SMILES SCC(=O)Nc1cccc(c1)C

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

InChI_3D 1S/C9H11NOS/c1-7-3-2-4-8(5-7)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/F:m/rA:23nCCCCCCCCCNOSHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s6s7;d7;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;-1.299,5.7604,0;

Duplicates CHEMBL5188593

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188593.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188593.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188593.sdf

Formula	C₉H₁₁NOS
MW	181.25
InChIKey	DTIAYBYJXZBQDD-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	-22.53132
PM7_Total_Energy_ev	-1912.50121
PM7_Electronic_Energy_ev	-10245.75802
PM7_Dipole_Debye	3.47957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	216.57
PM7_COSMO_Volue_cubic_ang	220.05
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.1621518404907976
OPENEYE_Name	~{N}-(m-tolyl)-2-sulfanyl-acetamide
SMILES	c1cc(cc(c1)NC(=O)CS)C
Canonical_SMILES	SCC(=O)Nc1cccc(c1)C
InChI	1/C9H11NOS/c1-7-3-2-4-8(5-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NOS/c1-7-3-2-4-8(5-7)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/F:m/rA:23nCCCCCCCCCNOSHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s6s7;d7;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;-1.299,5.7604,0;
Duplicates	CHEMBL5188593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188593.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188593.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188593.sdf