CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195990_t0 (2538744)

Formula C₁₃H₁₂N₂O₃S₂

MW 308.37

InChIKey BVANFFKUMNJMFK-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

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 1.34

logP 4.0581

PSA 125.88

MR 78.6676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.62811

PM7_Total_Energy_ev -3369.42286

PM7_Electronic_Energy_ev -20678.98047

PM7_Dipole_Debye 2.5471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 315.34

PM7_COSMO_Volue_cubic_ang 334.59

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.1608804959100203

OPENEYE_Name 3-[[(~{E})-3-oxo-3-(2-thienyl)prop-1-enyl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)NC=CC(=O)c2cccs2

Canonical_SMILES O=C(c1cccs1)/C=C/Nc1cccc(c1)S(=O)(=O)N

InChI 1/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-9,15H,(H2,14,17,18)/f/h14H2

InChI_3D 1S/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-9,15H,(H2,14,17,18)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,11,12,7,6,8,9,13,10,14,15,16,17,18,19,20/E:(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;w11;s10s11;;s8s12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s15;/rC:6.2801,3.4719,0;;5.33,3.1601,0;7.0272,2.7994,0;1.0015,0,0;5.8663,1.51,0;-.3065,.9518,0;5.1193,2.1825,0;6.824,1.815,0;1.3133,.9518,0;2.4741,2.2373,0;3.4256,2.545,0;2.2648,1.2595,0;8.3104,.4768,0;4.1678,1.8749,0;3.007,.5893,0;8.2363,1.8891,0;6.8981,.4027,0;.5008,1.5426,0;7.5672,1.1459,0;6.3834,3.9612,0;-.2944,-.4041,0;4.9584,3.4947,0;7.5022,2.9553,0;1.2949,-.4049,0;5.7609,1.0212,0;-.7821,1.1061,0;2.103,2.5724,0;3.5302,3.034,0;8.7859,.6313,0;8.2065,-.0123,0;4.0631,1.3859,0;

Duplicates CHEMBL5195990_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t0.sdf

Formula	C₁₃H₁₂N₂O₃S₂
MW	308.37
InChIKey	BVANFFKUMNJMFK-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
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	1.34
logP	4.0581
PSA	125.88
MR	78.6676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.62811
PM7_Total_Energy_ev	-3369.42286
PM7_Electronic_Energy_ev	-20678.98047
PM7_Dipole_Debye	2.5471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	315.34
PM7_COSMO_Volue_cubic_ang	334.59
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.1608804959100203
OPENEYE_Name	3-[[(~{E})-3-oxo-3-(2-thienyl)prop-1-enyl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)NC=CC(=O)c2cccs2
Canonical_SMILES	O=C(c1cccs1)/C=C/Nc1cccc(c1)S(=O)(=O)N
InChI	1/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-9,15H,(H2,14,17,18)/f/h14H2
InChI_3D	1S/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-9,15H,(H2,14,17,18)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,11,12,7,6,8,9,13,10,14,15,16,17,18,19,20/E:(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;w11;s10s11;;s8s12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s15;/rC:6.2801,3.4719,0;;5.33,3.1601,0;7.0272,2.7994,0;1.0015,0,0;5.8663,1.51,0;-.3065,.9518,0;5.1193,2.1825,0;6.824,1.815,0;1.3133,.9518,0;2.4741,2.2373,0;3.4256,2.545,0;2.2648,1.2595,0;8.3104,.4768,0;4.1678,1.8749,0;3.007,.5893,0;8.2363,1.8891,0;6.8981,.4027,0;.5008,1.5426,0;7.5672,1.1459,0;6.3834,3.9612,0;-.2944,-.4041,0;4.9584,3.4947,0;7.5022,2.9553,0;1.2949,-.4049,0;5.7609,1.0212,0;-.7821,1.1061,0;2.103,2.5724,0;3.5302,3.034,0;8.7859,.6313,0;8.2065,-.0123,0;4.0631,1.3859,0;
Duplicates	CHEMBL5195990_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t0.sdf