CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191001 (104868)

Formula C₉H₆N₂O₂

MW 174.16

InChIKey RZWRYPGAUIOOMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.3383

PSA 62.55

MR 49.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.16214

PM7_Total_Energy_ev -2146.27471

PM7_Electronic_Energy_ev -11034.8305

PM7_Dipole_Debye 1.05393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 188.67

PM7_COSMO_Volue_cubic_ang 192.38

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -5.3985

PM7_Electronigativity_ev 5.3985

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.9092960764587525

OPENEYE_Name 5-nitrosoquinolin-8-ol

SMILES c1cc2c(c(ccc2N=O)O)nc1

Canonical_SMILES O=Nc1ccc(c2c1cccn2)O

InChI 1/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H

InChI_3D 1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7,10,11,13,12/rA:19nCCCCCCCCCNNOOHHHHHH/rB:d1;;d3;s1;s2;s6;s3d6;s4d7;d5s7;s8;d11;s9;s1;s2;s3;s4;s5;s13;/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;.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 ChEBI191001

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191001.sdf

Formula	C₉H₆N₂O₂
MW	174.16
InChIKey	RZWRYPGAUIOOMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.3383
PSA	62.55
MR	49.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.16214
PM7_Total_Energy_ev	-2146.27471
PM7_Electronic_Energy_ev	-11034.8305
PM7_Dipole_Debye	1.05393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	188.67
PM7_COSMO_Volue_cubic_ang	192.38
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-5.3985
PM7_Electronigativity_ev	5.3985
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.9092960764587525
OPENEYE_Name	5-nitrosoquinolin-8-ol
SMILES	c1cc2c(c(ccc2N=O)O)nc1
Canonical_SMILES	O=Nc1ccc(c2c1cccn2)O
InChI	1/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H
InChI_3D	1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7,10,11,13,12/rA:19nCCCCCCCCCNNOOHHHHHH/rB:d1;;d3;s1;s2;s6;s3d6;s4d7;d5s7;s8;d11;s9;s1;s2;s3;s4;s5;s13;/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;.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	ChEBI191001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191001.sdf