CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07295 (6708)

Formula C₁₉H₁₃NO₆

MW 351.31

InChIKey IGOULVZYQKJJKC-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.9929

PSA 115.14

MR 94.1541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.97683

PM7_Total_Energy_ev -4466.40818

PM7_Electronic_Energy_ev -34089.30567

PM7_Dipole_Debye 5.08054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 323.02

PM7_COSMO_Volue_cubic_ang 387.05

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.347576750330251

OPENEYE_Name 2-[(7-hydroxy-1-naphthyl)-oxalo-amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O

Canonical_SMILES Oc1ccc2c(c1)c(ccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O

InChI 1/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,11,16,13,12,15,14,18,17,19,20,24,22,21,25,23,26/E:(23,24)(25,26)/F:1,2,3,4,6,7,8,5,9,10,11,16,13,12,15,14,18,17,19,20,24,22,25,21,26,23/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;;s4s5;s10d11;d6;d8s12;d7s13;s9d10;s13;;s18;s14s15s18;d17;d18;d19;s16;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s26;/rC:-2.3887,5.1437,0;-2.3916,4.1437,0;;.8679,-.4978,0;2.6038,-.4989,0;-1.5241,5.6462,0;-1.5211,3.6411,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.6536,5.1436,0;.8679,1.5135,0;-.6476,4.1385,0;3.4735,1.0079,0;.8594,6.0231,0;1.7339,3.7635,0;1.7339,4.7635,0;.8679,3.2635,0;1.7269,5.5257,0;2.5999,3.2635,0;.8679,5.2635,0;4.3394,1.5081,0;.8564,7.0231,0;2.5999,5.2635,0;-2.8217,5.3937,0;-2.825,3.8943,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-1.5248,6.1462,0;-1.5226,3.1411,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.7725,1.2583,0;1.2887,7.2744,0;2.5999,5.7635,0;

Duplicates DB07295

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07295.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07295.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07295.sdf

Formula	C₁₉H₁₃NO₆
MW	351.31
InChIKey	IGOULVZYQKJJKC-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.9929
PSA	115.14
MR	94.1541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.97683
PM7_Total_Energy_ev	-4466.40818
PM7_Electronic_Energy_ev	-34089.30567
PM7_Dipole_Debye	5.08054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	323.02
PM7_COSMO_Volue_cubic_ang	387.05
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.347576750330251
OPENEYE_Name	2-[(7-hydroxy-1-naphthyl)-oxalo-amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O
Canonical_SMILES	Oc1ccc2c(c1)c(ccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O
InChI	1/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,11,16,13,12,15,14,18,17,19,20,24,22,21,25,23,26/E:(23,24)(25,26)/F:1,2,3,4,6,7,8,5,9,10,11,16,13,12,15,14,18,17,19,20,24,22,25,21,26,23/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;;s4s5;s10d11;d6;d8s12;d7s13;s9d10;s13;;s18;s14s15s18;d17;d18;d19;s16;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s26;/rC:-2.3887,5.1437,0;-2.3916,4.1437,0;;.8679,-.4978,0;2.6038,-.4989,0;-1.5241,5.6462,0;-1.5211,3.6411,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.6536,5.1436,0;.8679,1.5135,0;-.6476,4.1385,0;3.4735,1.0079,0;.8594,6.0231,0;1.7339,3.7635,0;1.7339,4.7635,0;.8679,3.2635,0;1.7269,5.5257,0;2.5999,3.2635,0;.8679,5.2635,0;4.3394,1.5081,0;.8564,7.0231,0;2.5999,5.2635,0;-2.8217,5.3937,0;-2.825,3.8943,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-1.5248,6.1462,0;-1.5226,3.1411,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.7725,1.2583,0;1.2887,7.2744,0;2.5999,5.7635,0;
Duplicates	DB07295
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07295.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07295.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07295.sdf