CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2323_t1 (553)

Formula C₁₁H₈NO₄

MW 218.19

InChIKey BXZSKDOPGDPDEG-GQIBRZOMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 1.2349

PSA 79.39

MR 58.02

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.74908

PM7_Total_Energy_ev -2828.21396

PM7_Electronic_Energy_ev -15963.37876

PM7_Dipole_Debye 13.53374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.534

PM7_LUMO_Energy_ev 2.187

PM7_COSMO_Area_square_ang 226.4

PM7_COSMO_Volue_cubic_ang 240.29

PM7_Electron_Affinity_ev -2.187

PM7_Ionization_Energy_ev 5.534

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -1.6735

PM7_Electronigativity_ev 1.6735

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 0.36272532703017746

OPENEYE_Name 8-methoxy-4-oxo-1~{H}-quinoline-2-carboxylate

SMILES c1cc2c(c(c1)OC)[nH]c(cc2=O)C(=O)[O-]

Canonical_SMILES COc1cccc2c1[nH]c(cc2=O)C(=O)O

InChI 1/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/fC11H8NO4/h12H/q-1

InChI_3D 1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,9,8,7,6,10,12,14,13,15,16/E:(14,15)/F:m/E:m/rA:24nCCCCCCCCCCCNOOO-OHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;s9;;s6s9;d10;d8;s10;s7s11;s1;s2;s3;s4;s11;s11;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;.0047,3.0185,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;2.614,2.0125,0;

Duplicates ChEBI2323_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t1.sdf

Formula	C₁₁H₈NO₄
MW	218.19
InChIKey	BXZSKDOPGDPDEG-GQIBRZOMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	1.2349
PSA	79.39
MR	58.02
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.74908
PM7_Total_Energy_ev	-2828.21396
PM7_Electronic_Energy_ev	-15963.37876
PM7_Dipole_Debye	13.53374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.534
PM7_LUMO_Energy_ev	2.187
PM7_COSMO_Area_square_ang	226.4
PM7_COSMO_Volue_cubic_ang	240.29
PM7_Electron_Affinity_ev	-2.187
PM7_Ionization_Energy_ev	5.534
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-1.6735
PM7_Electronigativity_ev	1.6735
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	0.36272532703017746
OPENEYE_Name	8-methoxy-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc2c(c(c1)OC)[nH]c(cc2=O)C(=O)[O-]
Canonical_SMILES	COc1cccc2c1[nH]c(cc2=O)C(=O)O
InChI	1/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/fC11H8NO4/h12H/q-1
InChI_3D	1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,9,8,7,6,10,12,14,13,15,16/E:(14,15)/F:m/E:m/rA:24nCCCCCCCCCCCNOOO-OHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;s9;;s6s9;d10;d8;s10;s7s11;s1;s2;s3;s4;s11;s11;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;.0047,3.0185,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;2.614,2.0125,0;
Duplicates	ChEBI2323_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t1.sdf