CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196961_t0 (2539806)

Formula C₁₃H₁₂N₂O₄S

MW 292.31

InChIKey GXLWPNZEITZEBS-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 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 3.5896

PSA 110.78

MR 73.0566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.20123

PM7_Total_Energy_ev -3487.40813

PM7_Electronic_Energy_ev -20948.56281

PM7_Dipole_Debye 5.02923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 306.36

PM7_COSMO_Volue_cubic_ang 321.5

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.1934303176191072

OPENEYE_Name 4-[[(~{E})-3-(2-furyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide

SMILES c1cc(oc1)C(=O)C=CNc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(c1ccco1)/C=C/Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/f/h14H2

InChI_3D 1S/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/b8-7+

AuxInfo 1/1/N:1,6,2,3,4,5,11,12,7,8,9,13,10,14,15,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;w11;s10s11;;s8s12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s15;/rC:;4.7928,4.8091,0;5.3266,3.1582,0;5.7492,5.1183,0;6.283,3.4675,0;1.0015,0,0;-.3065,.9518,0;4.5863,3.8306,0;6.4992,4.4491,0;1.3133,.9518,0;2.4741,2.2373,0;3.4256,2.545,0;2.2648,1.2595,0;8.4022,5.0645,0;3.6348,3.5229,0;3.007,.5893,0;7.143,5.7083,0;7.7584,3.8053,0;.5008,1.5426,0;7.4507,4.7568,0;-.2944,-.4041,0;4.4212,5.1436,0;5.2213,2.6694,0;5.8524,5.6076,0;6.6532,3.1313,0;1.2949,-.4049,0;-.7821,1.1061,0;2.103,2.5724,0;3.7967,2.2099,0;8.5068,5.5534,0;8.7733,4.7294,0;3.2637,3.858,0;

Duplicates CHEMBL5196961_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t0.sdf

Formula	C₁₃H₁₂N₂O₄S
MW	292.31
InChIKey	GXLWPNZEITZEBS-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	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	3.5896
PSA	110.78
MR	73.0566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.20123
PM7_Total_Energy_ev	-3487.40813
PM7_Electronic_Energy_ev	-20948.56281
PM7_Dipole_Debye	5.02923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	306.36
PM7_COSMO_Volue_cubic_ang	321.5
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.1934303176191072
OPENEYE_Name	4-[[(~{E})-3-(2-furyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide
SMILES	c1cc(oc1)C(=O)C=CNc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccco1)/C=C/Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/f/h14H2
InChI_3D	1S/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/b8-7+
AuxInfo	1/1/N:1,6,2,3,4,5,11,12,7,8,9,13,10,14,15,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;w11;s10s11;;s8s12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s15;/rC:;4.7928,4.8091,0;5.3266,3.1582,0;5.7492,5.1183,0;6.283,3.4675,0;1.0015,0,0;-.3065,.9518,0;4.5863,3.8306,0;6.4992,4.4491,0;1.3133,.9518,0;2.4741,2.2373,0;3.4256,2.545,0;2.2648,1.2595,0;8.4022,5.0645,0;3.6348,3.5229,0;3.007,.5893,0;7.143,5.7083,0;7.7584,3.8053,0;.5008,1.5426,0;7.4507,4.7568,0;-.2944,-.4041,0;4.4212,5.1436,0;5.2213,2.6694,0;5.8524,5.6076,0;6.6532,3.1313,0;1.2949,-.4049,0;-.7821,1.1061,0;2.103,2.5724,0;3.7967,2.2099,0;8.5068,5.5534,0;8.7733,4.7294,0;3.2637,3.858,0;
Duplicates	CHEMBL5196961_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t0.sdf