CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189927 (2532071)

Formula C₉H₁₁NO₂S

MW 197.25

InChIKey NIVCBNLRTZSKJW-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.6365

PSA 77.13

MR 55.1757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.9371

PM7_Total_Energy_ev -2207.19266

PM7_Electronic_Energy_ev -11825.79619

PM7_Dipole_Debye 4.18256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 227.08

PM7_COSMO_Volue_cubic_ang 231.29

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.079585560053981

OPENEYE_Name ~{N}-(4-methoxyphenyl)-2-sulfanyl-acetamide

SMILES c1cc(ccc1NC(=O)CS)OC

Canonical_SMILES SCC(=O)Nc1ccc(cc1)OC

InChI 1/C9H11NO2S/c1-12-8-4-2-7(3-5-8)10-9(11)6-13/h2-5,13H,6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H11NO2S/c1-12-8-4-2-7(3-5-8)10-9(11)6-13/h2-5,13H,6H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCNOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s7;d7;s6s8;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,3.5104,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-2.5,0;.366,-2.5,0;-.433,-1.25,0;1.299,-3.75,0;

Duplicates CHEMBL5189927

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189927.sdf

Formula	C₉H₁₁NO₂S
MW	197.25
InChIKey	NIVCBNLRTZSKJW-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.6365
PSA	77.13
MR	55.1757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.9371
PM7_Total_Energy_ev	-2207.19266
PM7_Electronic_Energy_ev	-11825.79619
PM7_Dipole_Debye	4.18256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	227.08
PM7_COSMO_Volue_cubic_ang	231.29
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.079585560053981
OPENEYE_Name	~{N}-(4-methoxyphenyl)-2-sulfanyl-acetamide
SMILES	c1cc(ccc1NC(=O)CS)OC
Canonical_SMILES	SCC(=O)Nc1ccc(cc1)OC
InChI	1/C9H11NO2S/c1-12-8-4-2-7(3-5-8)10-9(11)6-13/h2-5,13H,6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NO2S/c1-12-8-4-2-7(3-5-8)10-9(11)6-13/h2-5,13H,6H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCNOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s7;d7;s6s8;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,3.5104,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-2.5,0;.366,-2.5,0;-.433,-1.25,0;1.299,-3.75,0;
Duplicates	CHEMBL5189927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189927.sdf