CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195374_t0 (108479)

Formula C₉H₇NO₄

MW 193.16

InChIKey WXBCVQJUZIAXDB-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 1.0572

PSA 93.81

MR 49.835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.45796

PM7_Total_Energy_ev -2566.28395

PM7_Electronic_Energy_ev -13579.6886

PM7_Dipole_Debye 1.19223

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 195.75

PM7_COSMO_Volue_cubic_ang 201.85

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 2.921481515398182

OPENEYE_Name quinoline-3,4,5,8-tetrol

SMILES c1cc(c2c(c1O)c(c(cn2)O)O)O

Canonical_SMILES Oc1cnc2c(c1O)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/h14H

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:1,2,3,6,7,8,4,5,9,10,11,12,13,14/F:m/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:d1;;;s4;s1d4;s2d5;s3;s4d8;d3s5;s6;s7;s8;s9;s1;s2;s3;s11;s12;s13;s14;/rC:;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;.8718,-1.4993,0;.8707,2.5185,0;4.3437,-.5122,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.305,-1.7488,0;.4377,2.7685,0;4.7781,-.2646,0;3.0299,-1.7577,0;

Duplicates ChEBI195374_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t0.sdf

Formula	C₉H₇NO₄
MW	193.16
InChIKey	WXBCVQJUZIAXDB-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	1.0572
PSA	93.81
MR	49.835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.45796
PM7_Total_Energy_ev	-2566.28395
PM7_Electronic_Energy_ev	-13579.6886
PM7_Dipole_Debye	1.19223
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	195.75
PM7_COSMO_Volue_cubic_ang	201.85
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	2.921481515398182
OPENEYE_Name	quinoline-3,4,5,8-tetrol
SMILES	c1cc(c2c(c1O)c(c(cn2)O)O)O
Canonical_SMILES	Oc1cnc2c(c1O)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/h14H
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:1,2,3,6,7,8,4,5,9,10,11,12,13,14/F:m/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:d1;;;s4;s1d4;s2d5;s3;s4d8;d3s5;s6;s7;s8;s9;s1;s2;s3;s11;s12;s13;s14;/rC:;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;.8718,-1.4993,0;.8707,2.5185,0;4.3437,-.5122,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.305,-1.7488,0;.4377,2.7685,0;4.7781,-.2646,0;3.0299,-1.7577,0;
Duplicates	ChEBI195374_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t0.sdf