CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00795 (896)

Formula C₁₈H₁₄N₄O₅S

MW 398.39

InChIKey NCEXYHBECQHGNR-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 4.8554

PSA 149.69

MR 100.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.02168

PM7_Total_Energy_ev -4795.68274

PM7_Electronic_Energy_ev -34717.19474

PM7_Dipole_Debye 3.04997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 385.21

PM7_COSMO_Volue_cubic_ang 432.11

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 3.501947072755982

OPENEYE_Name 2-hydroxy-5-[(~{E})-[4-(2-pyridylsulfamoyl)phenyl]azo]benzoic acid

SMILES c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O

InChI 1/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/f/h22,24H

InChI_3D 1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

AuxInfo 1/1/N:1,2,9,4,5,3,7,8,6,11,10,13,14,16,12,15,17,18,19,20,21,22,26,23,27,24,25,28/E:(4,5)(7,8)(24,25)(26,27)/F:1,2,9,4,5,3,7,8,6,11,10,13,14,16,12,15,17,18,19,20,21,22,26,27,23,24,25,28/E:(4,5)(7,8)(26,27)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s10;s4d5;s3d10;s6d12;s7d8;d9;s12;d11s17;s13;s14w20;s17;d18;;;s15;s18;s16s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s26;s27;/rC:;-.8675,.4975,0;.0222,9.0131,0;2.6129,5.5105,0;.8779,5.5156,0;.0251,10.0183,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;1.7571,9.008,0;-.8675,1.5027,0;1.7601,10.0132,0;1.7468,6.0105,0;.8882,8.5131,0;.8941,10.5235,0;1.7409,4.0001,0;.8675,1.5027,0;2.6291,10.5081,0;0,2.0104,0;1.7498,7.0105,0;.8852,7.5131,0;1.735,2.0001,0;3.4921,10.003,0;2.7379,2.9972,0;.738,3.0031,0;.8971,11.5235,0;2.635,11.5081,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;-.4112,8.7638,0;3.0462,5.7598,0;.446,5.7675,0;-.4079,10.2683,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;2.1891,8.7561,0;-1.3012,1.7514,0;2.1673,1.7489,0;.4648,11.7747,0;3.0695,11.7555,0;

Duplicates DB00795

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00795.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00795.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00795.sdf

Formula	C₁₈H₁₄N₄O₅S
MW	398.39
InChIKey	NCEXYHBECQHGNR-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	4.8554
PSA	149.69
MR	100.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.02168
PM7_Total_Energy_ev	-4795.68274
PM7_Electronic_Energy_ev	-34717.19474
PM7_Dipole_Debye	3.04997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	385.21
PM7_COSMO_Volue_cubic_ang	432.11
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	3.501947072755982
OPENEYE_Name	2-hydroxy-5-[(~{E})-[4-(2-pyridylsulfamoyl)phenyl]azo]benzoic acid
SMILES	c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O
InChI	1/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/f/h22,24H
InChI_3D	1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
AuxInfo	1/1/N:1,2,9,4,5,3,7,8,6,11,10,13,14,16,12,15,17,18,19,20,21,22,26,23,27,24,25,28/E:(4,5)(7,8)(24,25)(26,27)/F:1,2,9,4,5,3,7,8,6,11,10,13,14,16,12,15,17,18,19,20,21,22,26,27,23,24,25,28/E:(4,5)(7,8)(26,27)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s10;s4d5;s3d10;s6d12;s7d8;d9;s12;d11s17;s13;s14w20;s17;d18;;;s15;s18;s16s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s26;s27;/rC:;-.8675,.4975,0;.0222,9.0131,0;2.6129,5.5105,0;.8779,5.5156,0;.0251,10.0183,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;1.7571,9.008,0;-.8675,1.5027,0;1.7601,10.0132,0;1.7468,6.0105,0;.8882,8.5131,0;.8941,10.5235,0;1.7409,4.0001,0;.8675,1.5027,0;2.6291,10.5081,0;0,2.0104,0;1.7498,7.0105,0;.8852,7.5131,0;1.735,2.0001,0;3.4921,10.003,0;2.7379,2.9972,0;.738,3.0031,0;.8971,11.5235,0;2.635,11.5081,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;-.4112,8.7638,0;3.0462,5.7598,0;.446,5.7675,0;-.4079,10.2683,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;2.1891,8.7561,0;-1.3012,1.7514,0;2.1673,1.7489,0;.4648,11.7747,0;3.0695,11.7555,0;
Duplicates	DB00795
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00795.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00795.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00795.sdf