CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33068 (10481)

Formula C₈H₈N₂

MW 132.16

InChIKey WTFWZOSMUGZKNZ-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 48.24663

PM7_Total_Energy_ev -1462.40531

PM7_Electronic_Energy_ev -7407.09961

PM7_Dipole_Debye 3.80394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.817

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 163.97

PM7_COSMO_Volue_cubic_ang 161.42

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 7.817

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -3.8275

PM7_Electronigativity_ev 3.8275

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 1.8360391339766888

OPENEYE_Name 1~{H}-indol-7-amine

SMILES c1cc2cc[nH]c2c(c1)N

Canonical_SMILES Nc1cccc2c1[nH]cc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;;d4;s2s4;d6;d3s7;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;.435,2.7638,0;1.301,2.7638,0;

Duplicates ChEBI33068

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33068.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	WTFWZOSMUGZKNZ-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	48.24663
PM7_Total_Energy_ev	-1462.40531
PM7_Electronic_Energy_ev	-7407.09961
PM7_Dipole_Debye	3.80394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.817
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	163.97
PM7_COSMO_Volue_cubic_ang	161.42
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	7.817
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-3.8275
PM7_Electronigativity_ev	3.8275
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	1.8360391339766888
OPENEYE_Name	1~{H}-indol-7-amine
SMILES	c1cc2cc[nH]c2c(c1)N
Canonical_SMILES	Nc1cccc2c1[nH]cc2
InChI	1/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2
InChI_3D	1S/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;;d4;s2s4;d6;d3s7;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;.435,2.7638,0;1.301,2.7638,0;
Duplicates	ChEBI33068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33068.sdf