CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04532 (4841)

Formula C₈H₇N

MW 117.15

InChIKey SIKJAQJRHWYJAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.1679

PSA 15.79

MR 38.2987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.84059

PM7_Total_Energy_ev -1262.63127

PM7_Electronic_Energy_ev -6045.13772

PM7_Dipole_Debye 2.13735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 151.57

PM7_COSMO_Volue_cubic_ang 146.3

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.2054138760242252

OPENEYE_Name indole

SMILES c1ccc2c(c1)cc[nH]2

Canonical_SMILES c1ccc2c(c1)[nH]cc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:16nCCCCCCCCNHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6s8;s1;s2;s3;s4;s5;s6;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;

Duplicates DB04532

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04532.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04532.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04532.sdf

Formula	C₈H₇N
MW	117.15
InChIKey	SIKJAQJRHWYJAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.1679
PSA	15.79
MR	38.2987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.84059
PM7_Total_Energy_ev	-1262.63127
PM7_Electronic_Energy_ev	-6045.13772
PM7_Dipole_Debye	2.13735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	151.57
PM7_COSMO_Volue_cubic_ang	146.3
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.2054138760242252
OPENEYE_Name	indole
SMILES	c1ccc2c(c1)cc[nH]2
Canonical_SMILES	c1ccc2c(c1)[nH]cc2
InChI	1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChI_3D	1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:16nCCCCCCCCNHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6s8;s1;s2;s3;s4;s5;s6;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;
Duplicates	DB04532
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04532.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04532.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04532.sdf