CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36619 (11907)

Formula C₉H₉N

MW 131.18

InChIKey JKOSGWKYFINVGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

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 1.21

logP 1.7619

PSA 3.24

MR 46.064

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.99597

PM7_Total_Energy_ev -1411.44054

PM7_Electronic_Energy_ev -7374.34372

PM7_Dipole_Debye 0.72558

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 167.88

PM7_COSMO_Volue_cubic_ang 168

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -3.9915

PM7_Electronigativity_ev 3.9915

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.09384574188461

OPENEYE_Name 9~{a}~{H}-quinolizine

SMILES C1=CC2C=CC=CN2C=C1

Canonical_SMILES C1=CN2[C@@H](C=C1)C=CC=C2

InChI 1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H

InChI_3D 1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/rA:19nCCCCCCCCCNHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s5s6;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;/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;1.7395,.4912,0;

Duplicates ChEBI36619

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36619.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	JKOSGWKYFINVGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
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	1.21
logP	1.7619
PSA	3.24
MR	46.064
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.99597
PM7_Total_Energy_ev	-1411.44054
PM7_Electronic_Energy_ev	-7374.34372
PM7_Dipole_Debye	0.72558
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	167.88
PM7_COSMO_Volue_cubic_ang	168
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-3.9915
PM7_Electronigativity_ev	3.9915
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.09384574188461
OPENEYE_Name	9~{a}~{H}-quinolizine
SMILES	C1=CC2C=CC=CN2C=C1
Canonical_SMILES	C1=CN2[C@@H](C=C1)C=CC=C2
InChI	1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H
InChI_3D	1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/rA:19nCCCCCCCCCNHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s5s6;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;/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;1.7395,.4912,0;
Duplicates	ChEBI36619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36619.sdf