CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35583 (11566)

Formula C₈H₇N

MW 117.15

InChIKey HOBCFUWDNJPFHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 17

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 1.9

logP 1.9393

PSA 4.41

MR 37.397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.82546

PM7_Total_Energy_ev -1262.28517

PM7_Electronic_Energy_ev -6082.05062

PM7_Dipole_Debye 1.89359

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 152.3

PM7_COSMO_Volue_cubic_ang 147.11

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 2.3384202827888836

OPENEYE_Name indolizine

SMILES c1cc2ccccn2c1

Canonical_SMILES c1ccc2n(c1)ccc2

InChI 1/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H

InChI_3D 1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H

AuxInfo 1/0/N:6,7,1,5,2,8,3,4,9/rA:16nCCCCCCCCNHHHHHHH/rB:s1;d1;d2;s4;d5;s6;d7;s3s4s8;s1;s2;s3;s5;s6;s7;s8;/rC:3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.736,-1.0071,0;3.7858,-.5036,0;2.8483,.7865,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;

Duplicates ChEBI35583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35583.sdf

Formula	C₈H₇N
MW	117.15
InChIKey	HOBCFUWDNJPFHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	17
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	1.9
logP	1.9393
PSA	4.41
MR	37.397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.82546
PM7_Total_Energy_ev	-1262.28517
PM7_Electronic_Energy_ev	-6082.05062
PM7_Dipole_Debye	1.89359
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	152.3
PM7_COSMO_Volue_cubic_ang	147.11
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	2.3384202827888836
OPENEYE_Name	indolizine
SMILES	c1cc2ccccn2c1
Canonical_SMILES	c1ccc2n(c1)ccc2
InChI	1/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H
InChI_3D	1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H
AuxInfo	1/0/N:6,7,1,5,2,8,3,4,9/rA:16nCCCCCCCCNHHHHHHH/rB:s1;d1;d2;s4;d5;s6;d7;s3s4s8;s1;s2;s3;s5;s6;s7;s8;/rC:3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.736,-1.0071,0;3.7858,-.5036,0;2.8483,.7865,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;
Duplicates	ChEBI35583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35583.sdf