CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189246 (2531309)

Formula C₁₄H₁₃N₃O₄S

MW 319.33

InChIKey MOSYWKMFSSCRBJ-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 -66.76745

PM7_Total_Energy_ev -3810.13698

PM7_Electronic_Energy_ev -24227.03636

PM7_Dipole_Debye 6.84624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 327.44

PM7_COSMO_Volue_cubic_ang 348.4

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.369350241699529

OPENEYE_Name ~{N}-[(~{E})-(2-hydroxyphenyl)methyleneamino]-4-sulfamoyl-benzamide

SMILES c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)S(=O)(=O)N)O

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)N/N=C/c1ccccc1O

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

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

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,13,9,10,12,11,14,16,15,17,21,18,19,20,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;s10;s9;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;.8778,4.5002,0;1.7497,6.0001,0;-.8675,1.5027,0;.0087,5.0053,0;.8807,6.5053,0;1.7438,5.0001,0;.8675,1.5027,0;0,2.0104,0;.0058,6.0105,0;1.735,2.0001,0;2.6084,4.4976,0;1.7379,3.0001,0;-1.7233,7.0156,0;2.6054,3.4976,0;3.4759,4.995,0;-1.3613,5.6485,0;-.3562,7.3776,0;0,3.0104,0;-.8588,6.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.877,4.0002,0;2.1838,6.2482,0;-1.3012,1.7514,0;-.4243,4.7553,0;.8836,7.0053,0;2.1673,1.7489,0;-2.1571,6.7668,0;-1.7219,7.5156,0;3.0377,3.2463,0;-.433,3.2604,0;

Duplicates CHEMBL5189246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189246.sdf

Formula	C₁₄H₁₃N₃O₄S
MW	319.33
InChIKey	MOSYWKMFSSCRBJ-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	-66.76745
PM7_Total_Energy_ev	-3810.13698
PM7_Electronic_Energy_ev	-24227.03636
PM7_Dipole_Debye	6.84624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	327.44
PM7_COSMO_Volue_cubic_ang	348.4
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.369350241699529
OPENEYE_Name	~{N}-[(~{E})-(2-hydroxyphenyl)methyleneamino]-4-sulfamoyl-benzamide
SMILES	c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)S(=O)(=O)N)O
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)N/N=C/c1ccccc1O
InChI	1/C14H13N3O4S/c15-22(20,21)12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)18/h1-9,18H,(H,17,19)(H2,15,20,21)/f/h17H,15H2
InChI_3D	1S/C14H13N3O4S/c15-22(20,21)12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)18/h1-9,18H,(H,17,19)(H2,15,20,21)/b16-9+
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,13,9,10,12,11,14,16,15,17,21,18,19,20,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;s10;s9;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;.8778,4.5002,0;1.7497,6.0001,0;-.8675,1.5027,0;.0087,5.0053,0;.8807,6.5053,0;1.7438,5.0001,0;.8675,1.5027,0;0,2.0104,0;.0058,6.0105,0;1.735,2.0001,0;2.6084,4.4976,0;1.7379,3.0001,0;-1.7233,7.0156,0;2.6054,3.4976,0;3.4759,4.995,0;-1.3613,5.6485,0;-.3562,7.3776,0;0,3.0104,0;-.8588,6.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.877,4.0002,0;2.1838,6.2482,0;-1.3012,1.7514,0;-.4243,4.7553,0;.8836,7.0053,0;2.1673,1.7489,0;-2.1571,6.7668,0;-1.7219,7.5156,0;3.0377,3.2463,0;-.433,3.2604,0;
Duplicates	CHEMBL5189246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189246.sdf