CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33067 (10480)

Formula C₈H₈N₂

MW 132.16

InChIKey ZCBIFHNDZBSCEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.3313

PSA 41.81

MR 42.7031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.26213

PM7_Total_Energy_ev -1462.45554

PM7_Electronic_Energy_ev -7330.02579

PM7_Dipole_Debye 1.51875

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 165.57

PM7_COSMO_Volue_cubic_ang 162.1

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -3.907

PM7_Electronigativity_ev 3.907

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 1.9610289054470709

OPENEYE_Name 1~{H}-indol-5-amine

SMILES c1cc(cc2c1[nH]cc2)N

Canonical_SMILES Nc1ccc2c(c1)cc[nH]2

InChI 1/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2

InChI_3D 1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2

AuxInfo 1/0/N:2,1,3,5,4,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;;;d3;s3s4;s1d6;s2d4;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates ChEBI33067

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33067.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	ZCBIFHNDZBSCEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.3313
PSA	41.81
MR	42.7031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.26213
PM7_Total_Energy_ev	-1462.45554
PM7_Electronic_Energy_ev	-7330.02579
PM7_Dipole_Debye	1.51875
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	165.57
PM7_COSMO_Volue_cubic_ang	162.1
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-3.907
PM7_Electronigativity_ev	3.907
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	1.9610289054470709
OPENEYE_Name	1~{H}-indol-5-amine
SMILES	c1cc(cc2c1[nH]cc2)N
Canonical_SMILES	Nc1ccc2c(c1)cc[nH]2
InChI	1/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2
InChI_3D	1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2
AuxInfo	1/0/N:2,1,3,5,4,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;;;d3;s3s4;s1d6;s2d4;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	ChEBI33067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33067.sdf