CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195374_t1 (108480)

Formula C₉H₅NO₄

MW 191.14

InChIKey WXBCVQJUZIAXDB-YARSHXECNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.6449

PSA 93.55

MR 50.6377

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.51451

PM7_Total_Energy_ev -2539.25904

PM7_Electronic_Energy_ev -12920.1076

PM7_Dipole_Debye 10.27684

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.265

PM7_LUMO_Energy_ev 7.479

PM7_COSMO_Area_square_ang 193.31

PM7_COSMO_Volue_cubic_ang 200.14

PM7_Electron_Affinity_ev -7.479

PM7_Ionization_Energy_ev -0.265

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev 3.872

PM7_Electronigativity_ev -3.872

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 2.0782345439423344

OPENEYE_Name 8-hydroxy-4-oxo-1~{H}-quinoline-3,5-diolate

SMILES c1cc(c2c(c1[O-])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)/p-2/fC9H5NO4/h11,13h,10H/q-2

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:19nCCCCCCCCCNO-OO-OHHHHH/rB:d1;;;s4;s1d4;s2d5;d3;s4s8;s3s5;s6;s7;s8;d9;s1;s2;s3;s10;s12;/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;2.614,2.0125,0;.4377,2.7685,0;

Duplicates ChEBI195374_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t1.sdf

Formula	C₉H₅NO₄
MW	191.14
InChIKey	WXBCVQJUZIAXDB-YARSHXECNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.6449
PSA	93.55
MR	50.6377
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.51451
PM7_Total_Energy_ev	-2539.25904
PM7_Electronic_Energy_ev	-12920.1076
PM7_Dipole_Debye	10.27684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.265
PM7_LUMO_Energy_ev	7.479
PM7_COSMO_Area_square_ang	193.31
PM7_COSMO_Volue_cubic_ang	200.14
PM7_Electron_Affinity_ev	-7.479
PM7_Ionization_Energy_ev	-0.265
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	3.872
PM7_Electronigativity_ev	-3.872
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	2.0782345439423344
OPENEYE_Name	8-hydroxy-4-oxo-1~{H}-quinoline-3,5-diolate
SMILES	c1cc(c2c(c1[O-])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)/p-2/fC9H5NO4/h11,13h,10H/q-2
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:19nCCCCCCCCCNO-OO-OHHHHH/rB:d1;;;s4;s1d4;s2d5;d3;s4s8;s3s5;s6;s7;s8;d9;s1;s2;s3;s10;s12;/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;2.614,2.0125,0;.4377,2.7685,0;
Duplicates	ChEBI195374_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195374_t1.sdf