CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08299_t1 (7877)

Formula C₂₁H₁₂N₃O₄

MW 370.34

InChIKey QTNUWEKKZHSUQO-AEHPFHFLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.0934

PSA 108.9

MR 106.191

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.52635

PM7_Total_Energy_ev -4478.86024

PM7_Electronic_Energy_ev -32638.68243

PM7_Dipole_Debye 26.47539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.276

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 369.8

PM7_COSMO_Volue_cubic_ang 409.18

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 5.276

PM7_Energy_Gap_ev 5.311

PM7_Global_Hardness_ev 2.6555

PM7_Global_Softness_ev 0.3765769158350593

PM7_Chemical_Potential_ev -2.6205

PM7_Electronigativity_ev 2.6205

PM7_Back_Donation_Energy_ev -0.663875

PM7_Electrophilicity_ev 1.292980653360949

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

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)/p-1/fC21H12N3O4/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:24.5/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOO-HHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;s1;;;s2;s3d10;s5d6;s4d11;s7d8;s13;d9s11;s10s14;s15d17;s16;d12s17;d19s20;s18;d24;d21;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/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;

Duplicates DB08299_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t1.sdf

Formula	C₂₁H₁₂N₃O₄
MW	370.34
InChIKey	QTNUWEKKZHSUQO-AEHPFHFLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.0934
PSA	108.9
MR	106.191
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.52635
PM7_Total_Energy_ev	-4478.86024
PM7_Electronic_Energy_ev	-32638.68243
PM7_Dipole_Debye	26.47539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.276
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	369.8
PM7_COSMO_Volue_cubic_ang	409.18
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	5.276
PM7_Energy_Gap_ev	5.311
PM7_Global_Hardness_ev	2.6555
PM7_Global_Softness_ev	0.3765769158350593
PM7_Chemical_Potential_ev	-2.6205
PM7_Electronigativity_ev	2.6205
PM7_Back_Donation_Energy_ev	-0.663875
PM7_Electrophilicity_ev	1.292980653360949
OPENEYE_Name	4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate
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)/p-1/fC21H12N3O4/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:24.5/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOO-HHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;s1;;;s2;s3d10;s5d6;s4d11;s7d8;s13;d9s11;s10s14;s15d17;s16;d12s17;d19s20;s18;d24;d21;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/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;
Duplicates	DB08299_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08299_t1.sdf