CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01422_t0 (1599)

Formula C₉H₆N₂O₃

MW 190.16

InChIKey RJIWZDNTCBHXAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 2.2632

PSA 82.78

MR 51.0075

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.10376

PM7_Total_Energy_ev -2440.85722

PM7_Electronic_Energy_ev -12875.66535

PM7_Dipole_Debye 2.66075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 197.4

PM7_COSMO_Volue_cubic_ang 203.87

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -5.6525

PM7_Electronigativity_ev 5.6525

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 4.107308940737884

OPENEYE_Name 5-nitroquinolin-8-ol

SMILES c1cc2c(c(ccc2[N+](=O)[O-])O)nc1

Canonical_SMILES O[N](=O)c1ccc(c2c1cccn2)O

InChI 1/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H

InChI_3D 1S/C9H7N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H,(H,13,14)

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7,10,11,14,12,13/E:(13,14)/CRV:11.5/rA:20nCCCCCCCCCNN+O-OOHHHHHH/rB:d1;;d3;s1;s2;s6;s3d6;s4d7;d5s7;s8;s11;d11;s9;s1;s2;s3;s4;s5;s14;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;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;2.6125,1.5125,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;.4377,2.7685,0;

Duplicates DB01422_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01422_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01422_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01422_t0.sdf

Formula	C₉H₆N₂O₃
MW	190.16
InChIKey	RJIWZDNTCBHXAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	2.2632
PSA	82.78
MR	51.0075
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.10376
PM7_Total_Energy_ev	-2440.85722
PM7_Electronic_Energy_ev	-12875.66535
PM7_Dipole_Debye	2.66075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	197.4
PM7_COSMO_Volue_cubic_ang	203.87
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-5.6525
PM7_Electronigativity_ev	5.6525
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	4.107308940737884
OPENEYE_Name	5-nitroquinolin-8-ol
SMILES	c1cc2c(c(ccc2[N+](=O)[O-])O)nc1
Canonical_SMILES	O[N](=O)c1ccc(c2c1cccn2)O
InChI	1/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
InChI_3D	1S/C9H7N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H,(H,13,14)
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7,10,11,14,12,13/E:(13,14)/CRV:11.5/rA:20nCCCCCCCCCNN+O-OOHHHHHH/rB:d1;;d3;s1;s2;s6;s3d6;s4d7;d5s7;s8;s11;d11;s9;s1;s2;s3;s4;s5;s14;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;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;2.6125,1.5125,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;.4377,2.7685,0;
Duplicates	DB01422_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01422_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01422_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01422_t0.sdf