CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36646 (11926)

Formula C₉H₈N

MW 130.17

InChIKey GUOHRXPYGSKUGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.4253

PSA 4.1

MR 41.736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.09641

PM7_Total_Energy_ev -1392.04322

PM7_Electronic_Energy_ev -7161.45709

PM7_Dipole_Debye 0.84481

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -13.879

PM7_LUMO_Energy_ev -5.842

PM7_COSMO_Area_square_ang 163.75

PM7_COSMO_Volue_cubic_ang 162.87

PM7_Electron_Affinity_ev 5.842

PM7_Ionization_Energy_ev 13.879

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -9.8605

PM7_Electronigativity_ev 9.8605

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 12.097730527560035

OPENEYE_Name quinolizin-5-ium

SMILES c1cc[n+]2ccccc2c1

Canonical_SMILES c1ccc2[n+](c1)cccc2

InChI 1/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1

InChI_3D 1S/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/CRV:10+1/rA:18nCCCCCCCCCN+HHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5s6;d7s8s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8685,.5011,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;1.7315,-1.0158,0;-.4323,.2512,0;3.9122,.2281,0;-.4394,-1.2533,0;3.9029,-1.2791,0;.8703,1.0011,0;2.6099,.9925,0;.855,-2.0098,0;2.5923,-2.0215,0;

Duplicates ChEBI36646

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36646.sdf

Formula	C₉H₈N
MW	130.17
InChIKey	GUOHRXPYGSKUGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.4253
PSA	4.1
MR	41.736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.09641
PM7_Total_Energy_ev	-1392.04322
PM7_Electronic_Energy_ev	-7161.45709
PM7_Dipole_Debye	0.84481
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-13.879
PM7_LUMO_Energy_ev	-5.842
PM7_COSMO_Area_square_ang	163.75
PM7_COSMO_Volue_cubic_ang	162.87
PM7_Electron_Affinity_ev	5.842
PM7_Ionization_Energy_ev	13.879
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-9.8605
PM7_Electronigativity_ev	9.8605
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	12.097730527560035
OPENEYE_Name	quinolizin-5-ium
SMILES	c1cc[n+]2ccccc2c1
Canonical_SMILES	c1ccc2[n+](c1)cccc2
InChI	1/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1
InChI_3D	1S/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/CRV:10+1/rA:18nCCCCCCCCCN+HHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5s6;d7s8s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8685,.5011,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;1.7315,-1.0158,0;-.4323,.2512,0;3.9122,.2281,0;-.4394,-1.2533,0;3.9029,-1.2791,0;.8703,1.0011,0;2.6099,.9925,0;.855,-2.0098,0;2.5923,-2.0215,0;
Duplicates	ChEBI36646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36646.sdf