CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28626 (8313)

Formula C₈H₈N₂

MW 132.16

InChIKey TXQAZWIBPGKHOX-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 52.19617

PM7_Total_Energy_ev -1462.23825

PM7_Electronic_Energy_ev -7386.12969

PM7_Dipole_Debye 1.47749

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.417

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 164.66

PM7_COSMO_Volue_cubic_ang 160.51

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 7.417

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -3.686

PM7_Electronigativity_ev 3.686

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 1.8207713749664969

OPENEYE_Name 1~{H}-indol-3-amine

SMILES c1ccc2c(c1)c(c[nH]2)N

Canonical_SMILES Nc1c[nH]c2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;3.4918,-1.3676,0;2.6682,-1.6351,0;

Duplicates ChEBI28626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28626.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	TXQAZWIBPGKHOX-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	52.19617
PM7_Total_Energy_ev	-1462.23825
PM7_Electronic_Energy_ev	-7386.12969
PM7_Dipole_Debye	1.47749
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.417
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	164.66
PM7_COSMO_Volue_cubic_ang	160.51
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	7.417
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-3.686
PM7_Electronigativity_ev	3.686
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	1.8207713749664969
OPENEYE_Name	1~{H}-indol-3-amine
SMILES	c1ccc2c(c1)c(c[nH]2)N
Canonical_SMILES	Nc1c[nH]c2c1cccc2
InChI	1/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2
InChI_3D	1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;3.4918,-1.3676,0;2.6682,-1.6351,0;
Duplicates	ChEBI28626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28626.sdf