CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181573_t0 (97078)

Formula C₉H₇NO

MW 145.16

InChIKey GIIWGCBLYNDKBO-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 2.34

logP 1.9681

PSA 23.47

MR 48.6895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.65887

PM7_Total_Energy_ev -1679.21747

PM7_Electronic_Energy_ev -8427.66759

PM7_Dipole_Debye 3.51597

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 171.59

PM7_COSMO_Volue_cubic_ang 171.69

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 3.251625135427952

OPENEYE_Name 1-oxidoquinolin-1-ium

SMILES c1ccc2c(c1)ccc[n+]2[O-]

Canonical_SMILES ON1CCCC2C1CCCC2

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

InChI_3D 1S/C9H17NO/c11-10-7-3-5-8-4-1-2-6-9(8)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;d3;s2;s3;d4s5;d6s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6125,1.5125,0;2.6154,2.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9191,1.2491,0;

Duplicates ChEBI181573_t0;ChEBI181573_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181573_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181573_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181573_t0.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	GIIWGCBLYNDKBO-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	2.34
logP	1.9681
PSA	23.47
MR	48.6895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.65887
PM7_Total_Energy_ev	-1679.21747
PM7_Electronic_Energy_ev	-8427.66759
PM7_Dipole_Debye	3.51597
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	171.59
PM7_COSMO_Volue_cubic_ang	171.69
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	3.251625135427952
OPENEYE_Name	1-oxidoquinolin-1-ium
SMILES	c1ccc2c(c1)ccc[n+]2[O-]
Canonical_SMILES	ON1CCCC2C1CCCC2
InChI	1/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChI_3D	1S/C9H17NO/c11-10-7-3-5-8-4-1-2-6-9(8)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;d3;s2;s3;d4s5;d6s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6125,1.5125,0;2.6154,2.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9191,1.2491,0;
Duplicates	ChEBI181573_t0;ChEBI181573_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181573_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181573_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181573_t0.sdf