CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10072_t1 (4629)

Formula C₁₀H₆NO₄

MW 204.16

InChIKey FBZONXHGGPHHIY-VVLJUFAFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP 0.9319

PSA 90.39

MR 53.551

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.31274

PM7_Total_Energy_ev -2678.65659

PM7_Electronic_Energy_ev -14179.6997

PM7_Dipole_Debye 11.66091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.573

PM7_LUMO_Energy_ev 2.184

PM7_COSMO_Area_square_ang 209.34

PM7_COSMO_Volue_cubic_ang 216.34

PM7_Electron_Affinity_ev -2.184

PM7_Ionization_Energy_ev 5.573

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -1.6945

PM7_Electronigativity_ev 1.6945

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 0.3701598878432384

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

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

Canonical_SMILES OC(=O)c1cc(=O)c2c([nH]1)c(O)ccc2

InChI 1/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1/fC10H6NO4/h11H/q-1

InChI_3D 1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,9,7,8,6,10,11,13,14,12,15/E:(14,15)/F:m/E:m/rA:21nCCCCCCCCCCNOOOO-HHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;s9;s6s9;d10;s7;d8;s10;s1;s2;s3;s4;s11;s13;/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;2.6125,1.5125,0;5.2168,.9922,0;.8707,2.5185,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;.4377,2.7685,0;

Duplicates ChEBI10072_t1;ChEBI71201_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t1.sdf

Formula	C₁₀H₆NO₄
MW	204.16
InChIKey	FBZONXHGGPHHIY-VVLJUFAFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	0.9319
PSA	90.39
MR	53.551
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.31274
PM7_Total_Energy_ev	-2678.65659
PM7_Electronic_Energy_ev	-14179.6997
PM7_Dipole_Debye	11.66091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.573
PM7_LUMO_Energy_ev	2.184
PM7_COSMO_Area_square_ang	209.34
PM7_COSMO_Volue_cubic_ang	216.34
PM7_Electron_Affinity_ev	-2.184
PM7_Ionization_Energy_ev	5.573
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-1.6945
PM7_Electronigativity_ev	1.6945
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	0.3701598878432384
OPENEYE_Name	8-hydroxy-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc2c(c(c1)O)[nH]c(cc2=O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(=O)c2c([nH]1)c(O)ccc2
InChI	1/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1/fC10H6NO4/h11H/q-1
InChI_3D	1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,9,7,8,6,10,11,13,14,12,15/E:(14,15)/F:m/E:m/rA:21nCCCCCCCCCCNOOOO-HHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;s9;s6s9;d10;s7;d8;s10;s1;s2;s3;s4;s11;s13;/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;2.6125,1.5125,0;5.2168,.9922,0;.8707,2.5185,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;.4377,2.7685,0;
Duplicates	ChEBI10072_t1;ChEBI71201_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t1.sdf