CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01734 (1967)

Formula C₁₃H₉NO₅

MW 259.22

InChIKey DQBLKSRRWDWNKQ-AQCGAFNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.6341

PSA 103.7

MR 66.9918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.37127

PM7_Total_Energy_ev -3381.0091

PM7_Electronic_Energy_ev -20372.59216

PM7_Dipole_Debye 5.48917

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 259.52

PM7_COSMO_Volue_cubic_ang 276.08

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 3.7844137793176973

OPENEYE_Name 3-(oxaloamino)naphthalene-2-carboxylic acid

SMILES c1ccc2cc(c(cc2c1)C(=O)O)NC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O

InChI 1/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H

InChI_3D 1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,15,18,17,19/E:(16,17)(18,19)/F:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,18,15,19,17/rA:28nCCCCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s9;;s12;s10s12;d11;d12;d13;s11;s13;s1;s2;s3;s4;s5;s6;s14;s18;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3391,2.5081,0;5.205,3.0084,0;4.3394,1.5081,0;4.3407,-1.4979,0;3.473,3.0079,0;6.0712,2.5086,0;5.2069,.002,0;5.2047,4.0084,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7725,1.2583,0;5.6398,-.2481,0;5.6377,4.2585,0;

Duplicates DB01734

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01734.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01734.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01734.sdf

Formula	C₁₃H₉NO₅
MW	259.22
InChIKey	DQBLKSRRWDWNKQ-AQCGAFNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.6341
PSA	103.7
MR	66.9918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.37127
PM7_Total_Energy_ev	-3381.0091
PM7_Electronic_Energy_ev	-20372.59216
PM7_Dipole_Debye	5.48917
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	259.52
PM7_COSMO_Volue_cubic_ang	276.08
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	3.7844137793176973
OPENEYE_Name	3-(oxaloamino)naphthalene-2-carboxylic acid
SMILES	c1ccc2cc(c(cc2c1)C(=O)O)NC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O
InChI	1/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H
InChI_3D	1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,15,18,17,19/E:(16,17)(18,19)/F:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,18,15,19,17/rA:28nCCCCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s9;;s12;s10s12;d11;d12;d13;s11;s13;s1;s2;s3;s4;s5;s6;s14;s18;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3391,2.5081,0;5.205,3.0084,0;4.3394,1.5081,0;4.3407,-1.4979,0;3.473,3.0079,0;6.0712,2.5086,0;5.2069,.002,0;5.2047,4.0084,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7725,1.2583,0;5.6398,-.2481,0;5.6377,4.2585,0;
Duplicates	DB01734
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01734.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01734.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01734.sdf