CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00779 (878)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey MHWLWQUZZRMNGJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 1.423

PSA 72.19

MR 63.9973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.14367

PM7_Total_Energy_ev -2894.52002

PM7_Electronic_Energy_ev -17998.80016

PM7_Dipole_Debye 9.06667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 246.77

PM7_COSMO_Volue_cubic_ang 263.39

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -5.3825

PM7_Electronigativity_ev 5.3825

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 3.4428171420083187

OPENEYE_Name 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1cc(nc2c1c(=O)c(cn2CC)C(=O)O)C

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2

InChI 1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:11,10,12,2,1,6,4,3,8,7,5,9,13,14,15,16,17/E:(16,17)/F:11,10,12,2,1,6,4,3,8,7,5,9,13,14,15,17,16/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s8;s4;;s11;d4s5;s5s6s12;d7;d9;s9;s1;s2;s6;s10;s10;s10;s11;s11;s11;s12;s12;s17;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8675,1.5063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;

Duplicates DB00779

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00779.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00779.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00779.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	MHWLWQUZZRMNGJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	1.423
PSA	72.19
MR	63.9973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.14367
PM7_Total_Energy_ev	-2894.52002
PM7_Electronic_Energy_ev	-17998.80016
PM7_Dipole_Debye	9.06667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	246.77
PM7_COSMO_Volue_cubic_ang	263.39
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-5.3825
PM7_Electronigativity_ev	5.3825
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	3.4428171420083187
OPENEYE_Name	1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1cc(nc2c1c(=O)c(cn2CC)C(=O)O)C
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2
InChI	1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:11,10,12,2,1,6,4,3,8,7,5,9,13,14,15,16,17/E:(16,17)/F:11,10,12,2,1,6,4,3,8,7,5,9,13,14,15,17,16/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s8;s4;;s11;d4s5;s5s6s12;d7;d9;s9;s1;s2;s6;s10;s10;s10;s11;s11;s11;s12;s12;s17;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8675,1.5063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;
Duplicates	DB00779
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00779.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00779.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00779.sdf