CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04329 (4641)

Formula C₉H₇N

MW 129.16

InChIKey AWJUIBRHMBBTKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.2348

PSA 12.89

MR 41.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.69018

PM7_Total_Energy_ev -1385.46061

PM7_Electronic_Energy_ev -6875.14809

PM7_Dipole_Debye 2.83833

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 162.01

PM7_COSMO_Volue_cubic_ang 160.62

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.264895129224652

OPENEYE_Name isoquinoline

SMILES c1ccc2cnccc2c1

Canonical_SMILES c1ccc2c(c1)cncc2

InChI 1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChI_3D 1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCCNHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;

Duplicates DB04329

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04329.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04329.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04329.sdf

Formula	C₉H₇N
MW	129.16
InChIKey	AWJUIBRHMBBTKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.2348
PSA	12.89
MR	41.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.69018
PM7_Total_Energy_ev	-1385.46061
PM7_Electronic_Energy_ev	-6875.14809
PM7_Dipole_Debye	2.83833
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	162.01
PM7_COSMO_Volue_cubic_ang	160.62
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.264895129224652
OPENEYE_Name	isoquinoline
SMILES	c1ccc2cnccc2c1
Canonical_SMILES	c1ccc2c(c1)cncc2
InChI	1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChI_3D	1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCCNHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;
Duplicates	DB04329
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04329.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04329.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04329.sdf