CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33179 (10530)

Formula C₈H₇N

MW 117.15

InChIKey VHMICKWLTGFITH-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 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.1679

PSA 15.79

MR 38.2987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.99207

PM7_Total_Energy_ev -1262.01856

PM7_Electronic_Energy_ev -6048.30274

PM7_Dipole_Debye 2.7417

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.008

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 150.58

PM7_COSMO_Volue_cubic_ang 145.71

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.008

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.132

PM7_Electronigativity_ev 4.132

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.202454076367389

OPENEYE_Name 2~{H}-isoindole

SMILES c1ccc2c[nH]cc2c1

Canonical_SMILES c1ccc2c(c1)c[nH]c2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCCCNHHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;3.7858,-.5036,0;

Duplicates ChEBI33179

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33179.sdf

Formula	C₈H₇N
MW	117.15
InChIKey	VHMICKWLTGFITH-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	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.1679
PSA	15.79
MR	38.2987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.99207
PM7_Total_Energy_ev	-1262.01856
PM7_Electronic_Energy_ev	-6048.30274
PM7_Dipole_Debye	2.7417
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.008
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	150.58
PM7_COSMO_Volue_cubic_ang	145.71
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.008
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.132
PM7_Electronigativity_ev	4.132
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.202454076367389
OPENEYE_Name	2~{H}-isoindole
SMILES	c1ccc2c[nH]cc2c1
Canonical_SMILES	c1ccc2c(c1)c[nH]c2
InChI	1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H
InChI_3D	1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCCCNHHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;3.7858,-.5036,0;
Duplicates	ChEBI33179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33179.sdf