CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04605 (4915)

Formula C₉H₈N₂

MW 144.18

InChIKey DTVYNUOOZIKEEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.3982

PSA 38.91

MR 46.1474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.02854

PM7_Total_Energy_ev -1585.3677

PM7_Electronic_Energy_ev -8288.66708

PM7_Dipole_Debye 4.1815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 173.8

PM7_COSMO_Volue_cubic_ang 175.18

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.798865

OPENEYE_Name isoquinolin-5-amine

SMILES c1cc2cnccc2c(c1)N

Canonical_SMILES Nc1cccc2c1ccnc2

InChI 1/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

InChI_3D 1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;s5d6;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4848,1.0014,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;.439,-1.7498,0;

Duplicates DB04605

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04605.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04605.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04605.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	DTVYNUOOZIKEEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.3982
PSA	38.91
MR	46.1474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.02854
PM7_Total_Energy_ev	-1585.3677
PM7_Electronic_Energy_ev	-8288.66708
PM7_Dipole_Debye	4.1815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	173.8
PM7_COSMO_Volue_cubic_ang	175.18
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.798865
OPENEYE_Name	isoquinolin-5-amine
SMILES	c1cc2cnccc2c(c1)N
Canonical_SMILES	Nc1cccc2c1ccnc2
InChI	1/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
InChI_3D	1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;s5d6;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4848,1.0014,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;.439,-1.7498,0;
Duplicates	DB04605
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04605.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04605.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04605.sdf