CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186191 (2528020)

Formula C₁₁H₁₂N₂O₃S

MW 252.29

InChIKey AEDGZRSPXUHWAW-DXMPFREMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.4129

PSA 114.56

MR 66.6436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.24994

PM7_Total_Energy_ev -2948.7765

PM7_Electronic_Energy_ev -16914.70835

PM7_Dipole_Debye 6.92965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 275.7

PM7_COSMO_Volue_cubic_ang 286.66

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.611812765957447

OPENEYE_Name ~{S}-[2-(4-acetylanilino)-2-oxo-ethyl] carbamothioate

SMILES c1cc(ccc1C(=O)C)NC(=O)CSC(=O)N

Canonical_SMILES NC(=O)SCC(=O)Nc1ccc(cc1)C(=O)C

InChI 1/C11H12N2O3S/c1-7(14)8-2-4-9(5-3-8)13-10(15)6-17-11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,15)/f/h13H,12H2

InChI_3D 1S/C11H12N2O3S/c1-7(14)8-2-4-9(5-3-8)13-10(15)6-17-11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,15)

AuxInfo 1/1/N:10,1,2,3,4,11,7,5,6,8,9,12,13,14,15,16,17/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7;s8;s9;s6s8;d7;d8;d9;s9s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,-1.5,0;-.866,4.5104,0;-1.7321,7.0104,0;0,3.0104,0;-.866,-1.5,0;-1.7321,3.0104,0;-2.5981,5.5104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.366,4.5104,0;-.366,4.5104,0;-2.1651,7.2604,0;-1.299,7.2604,0;.433,3.2604,0;

Duplicates CHEMBL5186191

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186191.sdf

Formula	C₁₁H₁₂N₂O₃S
MW	252.29
InChIKey	AEDGZRSPXUHWAW-DXMPFREMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.4129
PSA	114.56
MR	66.6436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.24994
PM7_Total_Energy_ev	-2948.7765
PM7_Electronic_Energy_ev	-16914.70835
PM7_Dipole_Debye	6.92965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	275.7
PM7_COSMO_Volue_cubic_ang	286.66
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.611812765957447
OPENEYE_Name	~{S}-[2-(4-acetylanilino)-2-oxo-ethyl] carbamothioate
SMILES	c1cc(ccc1C(=O)C)NC(=O)CSC(=O)N
Canonical_SMILES	NC(=O)SCC(=O)Nc1ccc(cc1)C(=O)C
InChI	1/C11H12N2O3S/c1-7(14)8-2-4-9(5-3-8)13-10(15)6-17-11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,15)/f/h13H,12H2
InChI_3D	1S/C11H12N2O3S/c1-7(14)8-2-4-9(5-3-8)13-10(15)6-17-11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,15)
AuxInfo	1/1/N:10,1,2,3,4,11,7,5,6,8,9,12,13,14,15,16,17/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7;s8;s9;s6s8;d7;d8;d9;s9s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,-1.5,0;-.866,4.5104,0;-1.7321,7.0104,0;0,3.0104,0;-.866,-1.5,0;-1.7321,3.0104,0;-2.5981,5.5104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.366,4.5104,0;-.366,4.5104,0;-2.1651,7.2604,0;-1.299,7.2604,0;.433,3.2604,0;
Duplicates	CHEMBL5186191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186191.sdf