CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16907_t0 (5992)

Formula C₉H₆N₂O₃

MW 190.16

InChIKey YHQDZJICGQWFHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.6379

PSA 73.13

MR 55.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.2815

PM7_Total_Energy_ev -2439.41949

PM7_Electronic_Energy_ev -12892.34779

PM7_Dipole_Debye 2.63688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.989

PM7_COSMO_Area_square_ang 198.12

PM7_COSMO_Volue_cubic_ang 204.28

PM7_Electron_Affinity_ev 1.989

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 4.357341133004926

OPENEYE_Name 4-nitro-1-oxido-quinolin-1-ium

SMILES c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]

Canonical_SMILES ON1CCC(C2C1CCCC2)[N](=O)O

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

InChI_3D 1S/C9H17N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h7-9,12H,1-6H2,(H,13,14)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(13,14)/CRV:10.5,11.5/rA:20nCCCCCCCCCN+N+O-O-OHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s11;d11;s1;s2;s3;s4;s5;s6;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;2.6154,2.5125,0;3.4615,-2.0101,0;1.7295,-2.0004,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;

Duplicates ChEBI16907_t0;ChEBI16907_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16907_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16907_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16907_t0.sdf

Formula	C₉H₆N₂O₃
MW	190.16
InChIKey	YHQDZJICGQWFHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.6379
PSA	73.13
MR	55.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.2815
PM7_Total_Energy_ev	-2439.41949
PM7_Electronic_Energy_ev	-12892.34779
PM7_Dipole_Debye	2.63688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.989
PM7_COSMO_Area_square_ang	198.12
PM7_COSMO_Volue_cubic_ang	204.28
PM7_Electron_Affinity_ev	1.989
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	4.357341133004926
OPENEYE_Name	4-nitro-1-oxido-quinolin-1-ium
SMILES	c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
Canonical_SMILES	ON1CCC(C2C1CCCC2)[N](=O)O
InChI	1/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChI_3D	1S/C9H17N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h7-9,12H,1-6H2,(H,13,14)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(13,14)/CRV:10.5,11.5/rA:20nCCCCCCCCCN+N+O-O-OHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s11;d11;s1;s2;s3;s4;s5;s6;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;2.6154,2.5125,0;3.4615,-2.0101,0;1.7295,-2.0004,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;
Duplicates	ChEBI16907_t0;ChEBI16907_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16907_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16907_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16907_t0.sdf