CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33066 (10479)

Formula C₈H₈N₂

MW 132.16

InChIKey IHWDSEPNZDYMNF-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 1.63

logP 2.3313

PSA 41.81

MR 42.7031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.72917

PM7_Total_Energy_ev -1462.30808

PM7_Electronic_Energy_ev -7337.67842

PM7_Dipole_Debye 4.19907

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.902

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 166

PM7_COSMO_Volue_cubic_ang 161.5

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 7.902

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -3.8315

PM7_Electronigativity_ev 3.8315

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 1.803266459894362

OPENEYE_Name 1~{H}-indol-2-amine

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

Canonical_SMILES Nc1cc2c([nH]1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7s8;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;2.8483,1.7924,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates ChEBI33066

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33066.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	IHWDSEPNZDYMNF-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	1.63
logP	2.3313
PSA	41.81
MR	42.7031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.72917
PM7_Total_Energy_ev	-1462.30808
PM7_Electronic_Energy_ev	-7337.67842
PM7_Dipole_Debye	4.19907
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.902
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	166
PM7_COSMO_Volue_cubic_ang	161.5
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	7.902
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-3.8315
PM7_Electronigativity_ev	3.8315
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	1.803266459894362
OPENEYE_Name	1~{H}-indol-2-amine
SMILES	c1ccc2c(c1)cc([nH]2)N
Canonical_SMILES	Nc1cc2c([nH]1)cccc2
InChI	1/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2
InChI_3D	1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7s8;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;2.8483,1.7924,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	ChEBI33066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33066.sdf