CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185907_t0 (100492)

Formula C₉H₇NO

MW 145.16

InChIKey RZIAABRFQASVSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.8256

PSA 23.47

MR 48.6895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.23555

PM7_Total_Energy_ev -1679.24025

PM7_Electronic_Energy_ev -8350.91753

PM7_Dipole_Debye 4.34863

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 172.63

PM7_COSMO_Volue_cubic_ang 172.81

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 3.5157915030467164

OPENEYE_Name 2-oxidoisoquinolin-2-ium

SMILES c1ccc2c[n+](ccc2c1)[O-]

Canonical_SMILES ON1CCC2C(C1)CCCC2

InChI 1/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H

InChI_3D 1S/C9H17NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9,11H,1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/CRV:10.5/rA:18nCCCCCCCCCN+O-HHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;

Duplicates ChEBI185907_t0;ChEBI185907_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185907_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185907_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185907_t0.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	RZIAABRFQASVSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.8256
PSA	23.47
MR	48.6895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.23555
PM7_Total_Energy_ev	-1679.24025
PM7_Electronic_Energy_ev	-8350.91753
PM7_Dipole_Debye	4.34863
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	172.63
PM7_COSMO_Volue_cubic_ang	172.81
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	3.5157915030467164
OPENEYE_Name	2-oxidoisoquinolin-2-ium
SMILES	c1ccc2c[n+](ccc2c1)[O-]
Canonical_SMILES	ON1CCC2C(C1)CCCC2
InChI	1/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChI_3D	1S/C9H17NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9,11H,1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/CRV:10.5/rA:18nCCCCCCCCCN+O-HHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;
Duplicates	ChEBI185907_t0;ChEBI185907_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185907_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185907_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185907_t0.sdf