CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188411 (2530387)

Formula C₁₄H₁₃N₃O₄S

MW 319.33

InChIKey BUWUYDGHWFONNM-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.9755

PSA 130.23

MR 80.6276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.09089

PM7_Total_Energy_ev -3810.15722

PM7_Electronic_Energy_ev -23952.83072

PM7_Dipole_Debye 7.25392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 329.01

PM7_COSMO_Volue_cubic_ang 348.12

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.4282288623141564

OPENEYE_Name ~{N}-[(~{E})-(4-hydroxyphenyl)methyleneamino]-4-sulfamoyl-benzamide

SMILES c1cc(ccc1C=NNC(=O)c2ccc(cc2)S(=O)(=O)N)O

Canonical_SMILES Oc1ccc(cc1)/C=N/NC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C14H13N3O4S/c15-22(20,21)13-7-3-11(4-8-13)14(19)17-16-9-10-1-5-12(18)6-2-10/h1-9,18H,(H,17,19)(H2,15,20,21)/f/h17H,15H2

InChI_3D 1S/C14H13N3O4S/c15-22(20,21)13-7-3-11(4-8-13)14(19)17-16-9-10-1-5-12(18)6-2-10/h1-9,18H,(H,17,19)(H2,15,20,21)/b16-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,15,17,21,18,19,20,22/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;;s14s15;d14;;;s11;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;0,-1,0;1.7321,-3,0;.866,-1.5,0;1.7321,-8.0104,0;.866,-2.5,0;2.5981,-2.5,0;2.7321,-7.0104,0;.7321,-7.0104,0;0,3.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;-.433,-1.25,0;2.1651,-8.2604,0;1.299,-8.2604,0;.433,-2.75,0;-.433,3.2604,0;

Duplicates CHEMBL5188411

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188411.sdf

Formula	C₁₄H₁₃N₃O₄S
MW	319.33
InChIKey	BUWUYDGHWFONNM-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.9755
PSA	130.23
MR	80.6276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.09089
PM7_Total_Energy_ev	-3810.15722
PM7_Electronic_Energy_ev	-23952.83072
PM7_Dipole_Debye	7.25392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	329.01
PM7_COSMO_Volue_cubic_ang	348.12
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.4282288623141564
OPENEYE_Name	~{N}-[(~{E})-(4-hydroxyphenyl)methyleneamino]-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C=NNC(=O)c2ccc(cc2)S(=O)(=O)N)O
Canonical_SMILES	Oc1ccc(cc1)/C=N/NC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C14H13N3O4S/c15-22(20,21)13-7-3-11(4-8-13)14(19)17-16-9-10-1-5-12(18)6-2-10/h1-9,18H,(H,17,19)(H2,15,20,21)/f/h17H,15H2
InChI_3D	1S/C14H13N3O4S/c15-22(20,21)13-7-3-11(4-8-13)14(19)17-16-9-10-1-5-12(18)6-2-10/h1-9,18H,(H,17,19)(H2,15,20,21)/b16-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,15,17,21,18,19,20,22/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;;s14s15;d14;;;s11;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;0,-1,0;1.7321,-3,0;.866,-1.5,0;1.7321,-8.0104,0;.866,-2.5,0;2.5981,-2.5,0;2.7321,-7.0104,0;.7321,-7.0104,0;0,3.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;-.433,-1.25,0;2.1651,-8.2604,0;1.299,-8.2604,0;.433,-2.75,0;-.433,3.2604,0;
Duplicates	CHEMBL5188411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188411.sdf