CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195170 (108365)

Formula C₉H₇NO₄

MW 193.16

InChIKey WXBCVQJUZIAXDB-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 0.6449

PSA 93.55

MR 50.6377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.70348

PM7_Total_Energy_ev -2567.08103

PM7_Electronic_Energy_ev -13607.74416

PM7_Dipole_Debye 4.77191

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 194.1

PM7_COSMO_Volue_cubic_ang 200.1

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.963742488262911

OPENEYE_Name 3,5,8-trihydroxy-1~{H}-quinolin-4-one

SMILES c1cc(c2c(c1O)c(=O)c(c[nH]2)O)O

Canonical_SMILES Oc1c[nH]c2c(c1=O)c(O)ccc2O

InChI 1/C9H7NO4/c11-4-1-2-5(12)8-7(4)9(14)6(13)3-10-8/h1-3,11-13H,(H,10,14)/f/h10H

InChI_3D 1S/C9H7NO4/c11-4-1-2-5(12)8-7(4)9(14)6(13)3-10-8/h1-3,11-13H,(H,10,14)

AuxInfo 1/1/N:1,2,7,5,6,9,3,4,8,10,12,13,14,11/F:m/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;d7s8;s4s7;d8;s5;s6;s9;s1;s2;s7;s10;s12;s13;s14;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8718,-1.4993,0;.8707,2.5185,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;2.614,2.0125,0;1.305,-1.7488,0;.4377,2.7685,0;4.7781,-.2646,0;

Duplicates ChEBI195170

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195170.sdf

Formula	C₉H₇NO₄
MW	193.16
InChIKey	WXBCVQJUZIAXDB-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	0.6449
PSA	93.55
MR	50.6377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.70348
PM7_Total_Energy_ev	-2567.08103
PM7_Electronic_Energy_ev	-13607.74416
PM7_Dipole_Debye	4.77191
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	194.1
PM7_COSMO_Volue_cubic_ang	200.1
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.963742488262911
OPENEYE_Name	3,5,8-trihydroxy-1~{H}-quinolin-4-one
SMILES	c1cc(c2c(c1O)c(=O)c(c[nH]2)O)O
Canonical_SMILES	Oc1c[nH]c2c(c1=O)c(O)ccc2O
InChI	1/C9H7NO4/c11-4-1-2-5(12)8-7(4)9(14)6(13)3-10-8/h1-3,11-13H,(H,10,14)/f/h10H
InChI_3D	1S/C9H7NO4/c11-4-1-2-5(12)8-7(4)9(14)6(13)3-10-8/h1-3,11-13H,(H,10,14)
AuxInfo	1/1/N:1,2,7,5,6,9,3,4,8,10,12,13,14,11/F:m/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;d7s8;s4s7;d8;s5;s6;s9;s1;s2;s7;s10;s12;s13;s14;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8718,-1.4993,0;.8707,2.5185,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;2.614,2.0125,0;1.305,-1.7488,0;.4377,2.7685,0;4.7781,-.2646,0;
Duplicates	ChEBI195170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195170.sdf