CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188272 (102623)

Formula C₁₂H₁₀N₂O₅

MW 262.22

InChIKey GYYKUDIJUJMYNJ-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.62

logP 0.8128

PSA 109.49

MR 65.9906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.05755

PM7_Total_Energy_ev -3457.81118

PM7_Electronic_Energy_ev -21333.91084

PM7_Dipole_Debye 6.81681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev -2.015

PM7_COSMO_Area_square_ang 259.55

PM7_COSMO_Volue_cubic_ang 279.91

PM7_Electron_Affinity_ev 2.015

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.9475

PM7_Electronigativity_ev 5.9475

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 4.497489669421488

OPENEYE_Name 8-ethyl-5-oxo-1,8-naphthyridine-2,6-dicarboxylic acid

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

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

InChI 1/C12H10N2O5/c1-2-14-5-7(11(16)17)9(15)6-3-4-8(12(18)19)13-10(6)14/h3-5H,2H2,1H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C12H10N2O5/c1-2-14-5-7(11(16)17)9(15)6-3-4-8(12(18)19)13-10(6)14/h3-5H,2H2,1H3,(H,16,17)(H,18,19)

AuxInfo 1/1/N:11,12,1,2,6,3,8,4,7,5,10,9,13,14,15,17,19,16,18/E:(16,17)(18,19)/F:11,12,1,2,6,3,8,4,7,5,10,9,13,14,15,19,17,18,16/rA:29nCCCCCCCCCCCCNNOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s4;s8;;s11;d4s5;s5s6s12;d7;d9;d10;s9;s10;s1;s2;s6;s11;s11;s11;s12;s12;s18;s19;/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;-.8675,1.5063,0;4.3437,-.5122,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8705,2.5063,0;4.3381,-1.5121,0;-1.732,1.0038,0;5.2125,-.017,0;.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;3.1154,2.511,0;2.1154,2.514,0;-2.1658,1.2525,0;5.6441,-.2694,0;

Duplicates ChEBI188272

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188272.sdf

Formula	C₁₂H₁₀N₂O₅
MW	262.22
InChIKey	GYYKUDIJUJMYNJ-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.62
logP	0.8128
PSA	109.49
MR	65.9906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.05755
PM7_Total_Energy_ev	-3457.81118
PM7_Electronic_Energy_ev	-21333.91084
PM7_Dipole_Debye	6.81681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	-2.015
PM7_COSMO_Area_square_ang	259.55
PM7_COSMO_Volue_cubic_ang	279.91
PM7_Electron_Affinity_ev	2.015
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.9475
PM7_Electronigativity_ev	5.9475
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	4.497489669421488
OPENEYE_Name	8-ethyl-5-oxo-1,8-naphthyridine-2,6-dicarboxylic acid
SMILES	c1cc(nc2c1c(=O)c(cn2CC)C(=O)O)C(=O)O
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(cc2)C(=O)O
InChI	1/C12H10N2O5/c1-2-14-5-7(11(16)17)9(15)6-3-4-8(12(18)19)13-10(6)14/h3-5H,2H2,1H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C12H10N2O5/c1-2-14-5-7(11(16)17)9(15)6-3-4-8(12(18)19)13-10(6)14/h3-5H,2H2,1H3,(H,16,17)(H,18,19)
AuxInfo	1/1/N:11,12,1,2,6,3,8,4,7,5,10,9,13,14,15,17,19,16,18/E:(16,17)(18,19)/F:11,12,1,2,6,3,8,4,7,5,10,9,13,14,15,19,17,18,16/rA:29nCCCCCCCCCCCCNNOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s4;s8;;s11;d4s5;s5s6s12;d7;d9;d10;s9;s10;s1;s2;s6;s11;s11;s11;s12;s12;s18;s19;/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;-.8675,1.5063,0;4.3437,-.5122,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8705,2.5063,0;4.3381,-1.5121,0;-1.732,1.0038,0;5.2125,-.017,0;.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;3.1154,2.511,0;2.1154,2.514,0;-2.1658,1.2525,0;5.6441,-.2694,0;
Duplicates	ChEBI188272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188272.sdf