CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36645 (11925)

Formula C₉H₉N

MW 131.18

InChIKey MHBPDRSACQBQET-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 1.32

logP 1.4241

PSA 4.93

MR 43.066

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.86549

PM7_Total_Energy_ev -1411.92665

PM7_Electronic_Energy_ev -7344.95365

PM7_Dipole_Debye 1.35233

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.512

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 168.12

PM7_COSMO_Volue_cubic_ang 166.98

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 7.512

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -3.866

PM7_Electronigativity_ev 3.866

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 2.0496374108612176

OPENEYE_Name 2~{H}-quinolizine

SMILES C1=CC2=CCC=CN2C=C1

Canonical_SMILES C1=Cn2c(=CC1)cccc2

InChI 1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2

InChI_3D 1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2

AuxInfo 1/0/N:1,9,3,4,2,5,6,7,8,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:d1;s1;;;d3;d4;s2d5;s4s5;s6s7s8;s1;s2;s3;s4;s5;s6;s7;s9;s9;/rC:;.8685,.5011,0;-.0051,-1.0055,0;3.4717,-1.026,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;3.4775,-.0189,0;1.7315,-1.0158,0;-.4323,.2512,0;.8703,1.0011,0;-.4394,-1.2533,0;3.9029,-1.2791,0;2.6099,.9925,0;.855,-2.0098,0;2.5923,-2.0215,0;3.6519,.4497,0;3.9693,-.1089,0;

Duplicates ChEBI36645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36645.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	MHBPDRSACQBQET-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	1.32
logP	1.4241
PSA	4.93
MR	43.066
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.86549
PM7_Total_Energy_ev	-1411.92665
PM7_Electronic_Energy_ev	-7344.95365
PM7_Dipole_Debye	1.35233
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.512
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	168.12
PM7_COSMO_Volue_cubic_ang	166.98
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	7.512
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-3.866
PM7_Electronigativity_ev	3.866
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	2.0496374108612176
OPENEYE_Name	2~{H}-quinolizine
SMILES	C1=CC2=CCC=CN2C=C1
Canonical_SMILES	C1=Cn2c(=CC1)cccc2
InChI	1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2
InChI_3D	1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2
AuxInfo	1/0/N:1,9,3,4,2,5,6,7,8,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:d1;s1;;;d3;d4;s2d5;s4s5;s6s7s8;s1;s2;s3;s4;s5;s6;s7;s9;s9;/rC:;.8685,.5011,0;-.0051,-1.0055,0;3.4717,-1.026,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;3.4775,-.0189,0;1.7315,-1.0158,0;-.4323,.2512,0;.8703,1.0011,0;-.4394,-1.2533,0;3.9029,-1.2791,0;2.6099,.9925,0;.855,-2.0098,0;2.5923,-2.0215,0;3.6519,.4497,0;3.9693,-.1089,0;
Duplicates	ChEBI36645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36645.sdf