CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36618 (11906)

Formula C₉H₉N

MW 131.18

InChIKey GDRVFDDBLLKWRI-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 1.64

logP 1.1195

PSA 4.93

MR 42.274

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.81221

PM7_Total_Energy_ev -1411.88402

PM7_Electronic_Energy_ev -7351.3188

PM7_Dipole_Debye 1.95772

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.562

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 168.24

PM7_COSMO_Volue_cubic_ang 167.66

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 7.562

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -3.8155

PM7_Electronigativity_ev 3.8155

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 1.942885393033498

OPENEYE_Name 4~{H}-quinolizine

SMILES C1=CC2=CC=CCN2C=C1

Canonical_SMILES C1=CC=c2n(C1)cccc2

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

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

AuxInfo 1/0/N:1,3,4,6,2,5,7,9,8,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:d1;;s1;s3;d3;d4;s2d5;s6;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s9;s9;/rC:;.8685,.5011,0;3.4775,-.0189,0;-.0051,-1.0055,0;2.6077,.4925,0;3.4717,-1.026,0;.8584,-1.5098,0;1.7375,-.0088,0;2.5959,-1.5215,0;1.7315,-1.0158,0;-.4323,.2512,0;.8703,1.0011,0;3.9122,.2281,0;-.4394,-1.2533,0;2.6099,.9925,0;3.9029,-1.2791,0;.855,-2.0098,0;2.9143,-1.907,0;2.2719,-1.9023,0;

Duplicates ChEBI36618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36618.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	GDRVFDDBLLKWRI-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	1.64
logP	1.1195
PSA	4.93
MR	42.274
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.81221
PM7_Total_Energy_ev	-1411.88402
PM7_Electronic_Energy_ev	-7351.3188
PM7_Dipole_Debye	1.95772
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.562
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	168.24
PM7_COSMO_Volue_cubic_ang	167.66
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	7.562
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-3.8155
PM7_Electronigativity_ev	3.8155
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	1.942885393033498
OPENEYE_Name	4~{H}-quinolizine
SMILES	C1=CC2=CC=CCN2C=C1
Canonical_SMILES	C1=CC=c2n(C1)cccc2
InChI	1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2
InChI_3D	1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2
AuxInfo	1/0/N:1,3,4,6,2,5,7,9,8,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:d1;;s1;s3;d3;d4;s2d5;s6;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s9;s9;/rC:;.8685,.5011,0;3.4775,-.0189,0;-.0051,-1.0055,0;2.6077,.4925,0;3.4717,-1.026,0;.8584,-1.5098,0;1.7375,-.0088,0;2.5959,-1.5215,0;1.7315,-1.0158,0;-.4323,.2512,0;.8703,1.0011,0;3.9122,.2281,0;-.4394,-1.2533,0;2.6099,.9925,0;3.9029,-1.2791,0;.855,-2.0098,0;2.9143,-1.907,0;2.2719,-1.9023,0;
Duplicates	ChEBI36618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36618.sdf