CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33178 (10529)

Formula C₈H₇N

MW 117.15

InChIKey LFHLEABTNIQIQO-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 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.0547

PSA 12.36

MR 41.271

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.1363

PM7_Total_Energy_ev -1262.23075

PM7_Electronic_Energy_ev -6022.79269

PM7_Dipole_Debye 2.85622

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 151.8

PM7_COSMO_Volue_cubic_ang 147.22

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.934106650511578

OPENEYE_Name 1~{H}-isoindole

SMILES c1ccc2c(c1)C=NC2

Canonical_SMILES c1ccc2c(c1)C=NC2

InChI 1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2

InChI_3D 1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9/rA:16nCCCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7s8;s1;s2;s3;s4;s7;s8;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates ChEBI33178

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33178.sdf

Formula	C₈H₇N
MW	117.15
InChIKey	LFHLEABTNIQIQO-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	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.0547
PSA	12.36
MR	41.271
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.1363
PM7_Total_Energy_ev	-1262.23075
PM7_Electronic_Energy_ev	-6022.79269
PM7_Dipole_Debye	2.85622
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	151.8
PM7_COSMO_Volue_cubic_ang	147.22
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.934106650511578
OPENEYE_Name	1~{H}-isoindole
SMILES	c1ccc2c(c1)C=NC2
Canonical_SMILES	c1ccc2c(c1)C=NC2
InChI	1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2
InChI_3D	1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9/rA:16nCCCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7s8;s1;s2;s3;s4;s7;s8;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	ChEBI33178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33178.sdf