CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08299_t0 (7876)

Formula C₂₁H₁₃N₃O₄

MW 371.35

InChIKey QTNUWEKKZHSUQO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.9848

PSA 112.74

MR 104.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.267

PM7_Total_Energy_ev -4490.58798

PM7_Electronic_Energy_ev -33024.49875

PM7_Dipole_Debye 5.94754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -1.992

PM7_COSMO_Area_square_ang 371.61

PM7_COSMO_Volue_cubic_ang 411.56

PM7_Electron_Affinity_ev 1.992

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -5.762

PM7_Electronigativity_ev 5.762

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 4.4032684350132625

OPENEYE_Name 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])c2c3c(cccn3)cc(n2)c4ccc(cc4)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cc2cccnc2c(n1)c1cccc(c1)[N](=O)O

InChI 1/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)/f/h25H

InChI_3D 1S/C21H14N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)(H,27,28)

AuxInfo 1/1/N:1,2,4,3,9,5,6,7,8,12,11,10,14,16,15,13,18,19,17,20,21,22,23,24,26,28,25,27/E:(6,7)(8,9)(25,26)(27,28)/F:1,2,4,3,9,5,6,7,8,12,11,10,14,16,15,13,18,19,17,20,21,22,23,24,28,26,25,27/E:(6,7)(8,9)(27,28)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;s1;;;s2;s3d10;s5d6;s4d11;s7d8;s13;d9s11;s10s14;s15d17;s16;d12s17;d19s20;s18;s24;d21;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;/rC:-3.4795,4.0271,0;;-.8766,-.498,0;-3.4751,3.0271,0;-4.3414,-1.494,0;-5.2111,.0073,0;-5.2112,-1.9979,0;-6.0809,-.4966,0;-2.6097,4.531,0;-2.6098,-.492,0;-1.74,3.0297,0;.0043,1.0087,0;-1.7434,.0073,0;-4.3458,-.494,0;-2.6098,2.5258,0;-6.0854,-1.5017,0;-1.7391,1.0162,0;-1.7355,4.0348,0;-3.4805,.0073,0;-2.6098,1.5258,0;-6.9507,-2.003,0;-.868,1.5198,0;-3.4805,1.0162,0;-.8702,4.5361,0;-.8717,5.5361,0;-7.8174,-1.5043,0;-.0035,4.0373,0;-6.9492,-3.003,0;-3.9132,4.2758,0;.4316,-.2524,0;-.8794,-.998,0;-3.9078,2.7764,0;-3.9077,-1.7427,0;-5.2111,.5073,0;-5.209,-2.4979,0;-6.5136,-.2459,0;-2.6119,5.031,0;-2.6093,-.992,0;-1.3074,2.779,0;.4386,1.2564,0;-7.3818,-3.2536,0;

Duplicates DB08299_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t0.sdf

Formula	C₂₁H₁₃N₃O₄
MW	371.35
InChIKey	QTNUWEKKZHSUQO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.9848
PSA	112.74
MR	104.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.267
PM7_Total_Energy_ev	-4490.58798
PM7_Electronic_Energy_ev	-33024.49875
PM7_Dipole_Debye	5.94754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-1.992
PM7_COSMO_Area_square_ang	371.61
PM7_COSMO_Volue_cubic_ang	411.56
PM7_Electron_Affinity_ev	1.992
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-5.762
PM7_Electronigativity_ev	5.762
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	4.4032684350132625
OPENEYE_Name	4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2c3c(cccn3)cc(n2)c4ccc(cc4)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cc2cccnc2c(n1)c1cccc(c1)[N](=O)O
InChI	1/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)/f/h25H
InChI_3D	1S/C21H14N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)(H,27,28)
AuxInfo	1/1/N:1,2,4,3,9,5,6,7,8,12,11,10,14,16,15,13,18,19,17,20,21,22,23,24,26,28,25,27/E:(6,7)(8,9)(25,26)(27,28)/F:1,2,4,3,9,5,6,7,8,12,11,10,14,16,15,13,18,19,17,20,21,22,23,24,28,26,25,27/E:(6,7)(8,9)(27,28)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;s1;;;s2;s3d10;s5d6;s4d11;s7d8;s13;d9s11;s10s14;s15d17;s16;d12s17;d19s20;s18;s24;d21;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;/rC:-3.4795,4.0271,0;;-.8766,-.498,0;-3.4751,3.0271,0;-4.3414,-1.494,0;-5.2111,.0073,0;-5.2112,-1.9979,0;-6.0809,-.4966,0;-2.6097,4.531,0;-2.6098,-.492,0;-1.74,3.0297,0;.0043,1.0087,0;-1.7434,.0073,0;-4.3458,-.494,0;-2.6098,2.5258,0;-6.0854,-1.5017,0;-1.7391,1.0162,0;-1.7355,4.0348,0;-3.4805,.0073,0;-2.6098,1.5258,0;-6.9507,-2.003,0;-.868,1.5198,0;-3.4805,1.0162,0;-.8702,4.5361,0;-.8717,5.5361,0;-7.8174,-1.5043,0;-.0035,4.0373,0;-6.9492,-3.003,0;-3.9132,4.2758,0;.4316,-.2524,0;-.8794,-.998,0;-3.9078,2.7764,0;-3.9077,-1.7427,0;-5.2111,.5073,0;-5.209,-2.4979,0;-6.5136,-.2459,0;-2.6119,5.031,0;-2.6093,-.992,0;-1.3074,2.779,0;.4386,1.2564,0;-7.3818,-3.2536,0;
Duplicates	DB08299_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t0.sdf