CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08056 (7586)

Formula C₂₀H₁₈N₄

MW 314.39

InChIKey KKYYLKPGILUPOA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.8297

PSA 42.22

MR 97.8987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.0995

PM7_Total_Energy_ev -3442.88531

PM7_Electronic_Energy_ev -27056.32571

PM7_Dipole_Debye 1.77869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 340.02

PM7_COSMO_Volue_cubic_ang 388.43

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.5555975796178343

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-5-phenyl-imidazo[1,5-a]pyrazin-8-amine

SMILES c1ccc(cc1)c2cnc(c3n2cnc3)Nc4c(cccc4C)C

Canonical_SMILES Cc1cccc(c1Nc1ncc(n2c1cnc2)c1ccccc1)C

InChI 1/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)

AuxInfo 1/1/N:19,20,1,2,3,4,7,8,5,6,9,16,10,12,13,11,17,15,14,18,21,22,24,23/E:(1,2)(4,5)(7,8)(9,10)(14,15)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7;d8;d12s13;d9;;s11d16;s15;s12;s13;s9d10;s16d18;s10s15s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s19;s19;s19;s20;s20;s20;s24;/rC:.868,3.5183,0;1.7355,3.0208,0;.0005,3.0208,0;-1.7409,-4.7574,0;1.7355,2.0156,0;.0005,2.0156,0;-1.7433,-3.7574,0;-.8766,-5.2604,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-.8724,-3.2553,0;-.0058,-4.7583,0;.0007,-3.7532,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;-.8748,-2.2553,0;.8585,-5.2614,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;.867,-3.2537,0;.868,4.0183,0;2.1681,3.2714,0;-.4321,3.2714,0;-2.1741,-5.0072,0;2.1692,1.7669,0;-.4332,1.7669,0;-2.1765,-3.5078,0;-.8776,-5.7604,0;2.8483,-1.7939,0;2.8483,.7865,0;-.4337,.2487,0;-1.3748,-2.2565,0;-.3748,-2.2541,0;-.876,-1.7553,0;1.11,-4.8292,0;.607,-5.6935,0;1.2906,-5.5129,0;1.2999,-3.5039,0;

Duplicates DB08056

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08056.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08056.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08056.sdf

Formula	C₂₀H₁₈N₄
MW	314.39
InChIKey	KKYYLKPGILUPOA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.8297
PSA	42.22
MR	97.8987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.0995
PM7_Total_Energy_ev	-3442.88531
PM7_Electronic_Energy_ev	-27056.32571
PM7_Dipole_Debye	1.77869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	340.02
PM7_COSMO_Volue_cubic_ang	388.43
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.5555975796178343
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-5-phenyl-imidazo[1,5-a]pyrazin-8-amine
SMILES	c1ccc(cc1)c2cnc(c3n2cnc3)Nc4c(cccc4C)C
Canonical_SMILES	Cc1cccc(c1Nc1ncc(n2c1cnc2)c1ccccc1)C
InChI	1/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
AuxInfo	1/1/N:19,20,1,2,3,4,7,8,5,6,9,16,10,12,13,11,17,15,14,18,21,22,24,23/E:(1,2)(4,5)(7,8)(9,10)(14,15)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7;d8;d12s13;d9;;s11d16;s15;s12;s13;s9d10;s16d18;s10s15s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s19;s19;s19;s20;s20;s20;s24;/rC:.868,3.5183,0;1.7355,3.0208,0;.0005,3.0208,0;-1.7409,-4.7574,0;1.7355,2.0156,0;.0005,2.0156,0;-1.7433,-3.7574,0;-.8766,-5.2604,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-.8724,-3.2553,0;-.0058,-4.7583,0;.0007,-3.7532,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;-.8748,-2.2553,0;.8585,-5.2614,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;.867,-3.2537,0;.868,4.0183,0;2.1681,3.2714,0;-.4321,3.2714,0;-2.1741,-5.0072,0;2.1692,1.7669,0;-.4332,1.7669,0;-2.1765,-3.5078,0;-.8776,-5.7604,0;2.8483,-1.7939,0;2.8483,.7865,0;-.4337,.2487,0;-1.3748,-2.2565,0;-.3748,-2.2541,0;-.876,-1.7553,0;1.11,-4.8292,0;.607,-5.6935,0;1.2906,-5.5129,0;1.2999,-3.5039,0;
Duplicates	DB08056
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08056.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08056.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08056.sdf