CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35579_t0 (11565)

Formula C₈H₇N

MW 117.15

InChIKey RKJUIXBNRJVNHR-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 1.59

logP 1.3806

PSA 12.36

MR 41.829

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.8138

PM7_Total_Energy_ev -1262.28846

PM7_Electronic_Energy_ev -6031.60817

PM7_Dipole_Debye 2.76948

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 151.41

PM7_COSMO_Volue_cubic_ang 146.58

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 2.7649382884894496

OPENEYE_Name 3~{H}-indole

SMILES c1ccc2c(c1)CC=N2

Canonical_SMILES c1ccc2c(c1)N=CC2

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

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

AuxInfo 1/0/N:1,2,3,4,8,7,5,6,9/rA:16nCCCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6d7;s1;s2;s3;s4;s7;s8;s8;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.1268,-.5625,0;2.4904,-.7693,0;

Duplicates ChEBI35579_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35579_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35579_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35579_t0.sdf

Formula	C₈H₇N
MW	117.15
InChIKey	RKJUIXBNRJVNHR-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	1.59
logP	1.3806
PSA	12.36
MR	41.829
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.8138
PM7_Total_Energy_ev	-1262.28846
PM7_Electronic_Energy_ev	-6031.60817
PM7_Dipole_Debye	2.76948
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	151.41
PM7_COSMO_Volue_cubic_ang	146.58
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	2.7649382884894496
OPENEYE_Name	3~{H}-indole
SMILES	c1ccc2c(c1)CC=N2
Canonical_SMILES	c1ccc2c(c1)N=CC2
InChI	1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2
InChI_3D	1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2
AuxInfo	1/0/N:1,2,3,4,8,7,5,6,9/rA:16nCCCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6d7;s1;s2;s3;s4;s7;s8;s8;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.1268,-.5625,0;2.4904,-.7693,0;
Duplicates	ChEBI35579_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35579_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35579_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35579_t0.sdf