CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18344_t1 (6973)

Formula C₁₀H₆NO₃

MW 188.16

InChIKey HCZHHEIFKROPDY-ZYPMVGPVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 1.2263

PSA 70.16

MR 51.528

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.30995

PM7_Total_Energy_ev -2383.46548

PM7_Electronic_Energy_ev -12295.72442

PM7_Dipole_Debye 12.35995

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.568

PM7_LUMO_Energy_ev 2.286

PM7_COSMO_Area_square_ang 200.73

PM7_COSMO_Volue_cubic_ang 205.4

PM7_Electron_Affinity_ev -2.286

PM7_Ionization_Energy_ev 5.568

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -1.641

PM7_Electronigativity_ev 1.641

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 0.3428674560733384

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

SMILES c1ccc2c(c1)c(=O)cc([nH]2)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc(=O)c2c([nH]1)cccc2

InChI 1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1/fC10H6NO3/h11H/q-1

InChI_3D 1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,13,12,14/E:(13,14)/F:m/E:m/rA:20nCCCCCCCCCCNOOO-HHHHHH/rB:d1;s1;s2;;d3;d4s6;s5s6;d5;s9;s7s9;d10;d8;s10;s1;s2;s3;s4;s5;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;

Duplicates ChEBI18344_t1;ChEBI58454_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t1.sdf

Formula	C₁₀H₆NO₃
MW	188.16
InChIKey	HCZHHEIFKROPDY-ZYPMVGPVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	1.2263
PSA	70.16
MR	51.528
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.30995
PM7_Total_Energy_ev	-2383.46548
PM7_Electronic_Energy_ev	-12295.72442
PM7_Dipole_Debye	12.35995
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.568
PM7_LUMO_Energy_ev	2.286
PM7_COSMO_Area_square_ang	200.73
PM7_COSMO_Volue_cubic_ang	205.4
PM7_Electron_Affinity_ev	-2.286
PM7_Ionization_Energy_ev	5.568
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-1.641
PM7_Electronigativity_ev	1.641
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	0.3428674560733384
OPENEYE_Name	4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1ccc2c(c1)c(=O)cc([nH]2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(=O)c2c([nH]1)cccc2
InChI	1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1/fC10H6NO3/h11H/q-1
InChI_3D	1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,13,12,14/E:(13,14)/F:m/E:m/rA:20nCCCCCCCCCCNOOO-HHHHHH/rB:d1;s1;s2;;d3;d4s6;s5s6;d5;s9;s7s9;d10;d8;s10;s1;s2;s3;s4;s5;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;
Duplicates	ChEBI18344_t1;ChEBI58454_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t1.sdf