CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188407 (102736)

Formula C₁₂H₁₂N₂O₄

MW 248.24

InChIKey FRJDYPGZHOEEKU-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP 0.6069

PSA 92.42

MR 65.1591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.91026

PM7_Total_Energy_ev -3189.4414

PM7_Electronic_Energy_ev -19842.10478

PM7_Dipole_Debye 9.72049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 256.81

PM7_COSMO_Volue_cubic_ang 273.41

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.4555

PM7_Electronigativity_ev 5.4555

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.574214032664825

OPENEYE_Name 1-ethyl-7-(hydroxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

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

Canonical_SMILES OCc1ccc2c(n1)n(CC)cc(c2=O)C(=O)O

InChI 1/C12H12N2O4/c1-2-14-5-9(12(17)18)10(16)8-4-3-7(6-15)13-11(8)14/h3-5,15H,2,6H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C12H12N2O4/c1-2-14-5-9(12(17)18)10(16)8-4-3-7(6-15)13-11(8)14/h3-5,15H,2,6H2,1H3,(H,17,18)

AuxInfo 1/1/N:10,12,2,1,6,11,4,3,8,7,5,9,13,14,18,15,16,17/E:(17,18)/F:10,12,2,1,6,11,4,3,8,7,5,9,13,14,18,15,17,16/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s8;;s4;s10;d4s5;s5s6s12;d7;d9;s9;s11;s1;s2;s6;s10;s10;s10;s11;s11;s12;s12;s17;s18;/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;2.6183,3.5125,0;-.8675,1.5063,0;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;-1.735,2.0038,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-1.1162,1.0726,0;-.6188,1.9401,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;-2.1673,1.7525,0;

Duplicates ChEBI188407

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188407.sdf

Formula	C₁₂H₁₂N₂O₄
MW	248.24
InChIKey	FRJDYPGZHOEEKU-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	0.6069
PSA	92.42
MR	65.1591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.91026
PM7_Total_Energy_ev	-3189.4414
PM7_Electronic_Energy_ev	-19842.10478
PM7_Dipole_Debye	9.72049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	256.81
PM7_COSMO_Volue_cubic_ang	273.41
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.4555
PM7_Electronigativity_ev	5.4555
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.574214032664825
OPENEYE_Name	1-ethyl-7-(hydroxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1cc(nc2c1c(=O)c(cn2CC)C(=O)O)CO
Canonical_SMILES	OCc1ccc2c(n1)n(CC)cc(c2=O)C(=O)O
InChI	1/C12H12N2O4/c1-2-14-5-9(12(17)18)10(16)8-4-3-7(6-15)13-11(8)14/h3-5,15H,2,6H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C12H12N2O4/c1-2-14-5-9(12(17)18)10(16)8-4-3-7(6-15)13-11(8)14/h3-5,15H,2,6H2,1H3,(H,17,18)
AuxInfo	1/1/N:10,12,2,1,6,11,4,3,8,7,5,9,13,14,18,15,16,17/E:(17,18)/F:10,12,2,1,6,11,4,3,8,7,5,9,13,14,18,15,17,16/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s8;;s4;s10;d4s5;s5s6s12;d7;d9;s9;s11;s1;s2;s6;s10;s10;s10;s11;s11;s12;s12;s17;s18;/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;2.6183,3.5125,0;-.8675,1.5063,0;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;-1.735,2.0038,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-1.1162,1.0726,0;-.6188,1.9401,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;-2.1673,1.7525,0;
Duplicates	ChEBI188407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188407.sdf