CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08533_p0 (8142)

Formula C₁₃H₁₃N₅

MW 239.28

InChIKey LXRVAGIYXNQOKP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.1178

PSA 55.11

MR 69.5407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.34032

PM7_Total_Energy_ev -2701.84261

PM7_Electronic_Energy_ev -17616.76266

PM7_Dipole_Debye 4.0955

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 270.94

PM7_COSMO_Volue_cubic_ang 284.54

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 2.622857267297163

OPENEYE_Name 3-methyl-~{N}-(4-pyridylmethyl)imidazo[1,2-a]pyrazin-8-amine

SMILES c1cnccc1CNc2c3ncc(n3ccn2)C

Canonical_SMILES Cc1cnc2n1ccnc2NCc1ccncc1

InChI 1/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)/f/h16H

InChI_3D 1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)

AuxInfo 1/1/N:12,1,2,3,4,9,10,5,13,7,6,11,8,14,16,18,15,17/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;;;d9;s8;s7;s6;s3d4;s5d8;s9d11;s7s8s10;s11s13;s1;s2;s3;s4;s5;s9;s10;s12;s12;s12;s13;s13;s18;/rC:3.4638,-3.0026,0;2.5955,-4.5047,0;4.3341,-3.5057,0;3.4657,-5.0078,0;3.2858,-.5036,0;2.5989,-3.5047,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;3.0028,1.262,0;1.7332,-3.0042,0;4.3394,-4.5109,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.4634,-2.5026,0;2.1619,-4.7538,0;4.7665,-3.2547,0;3.4639,-5.5078,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.4343,-2.7535,0;

Duplicates DB08533_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p0.sdf

Formula	C₁₃H₁₃N₅
MW	239.28
InChIKey	LXRVAGIYXNQOKP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.1178
PSA	55.11
MR	69.5407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.34032
PM7_Total_Energy_ev	-2701.84261
PM7_Electronic_Energy_ev	-17616.76266
PM7_Dipole_Debye	4.0955
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	270.94
PM7_COSMO_Volue_cubic_ang	284.54
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	2.622857267297163
OPENEYE_Name	3-methyl-~{N}-(4-pyridylmethyl)imidazo[1,2-a]pyrazin-8-amine
SMILES	c1cnccc1CNc2c3ncc(n3ccn2)C
Canonical_SMILES	Cc1cnc2n1ccnc2NCc1ccncc1
InChI	1/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)/f/h16H
InChI_3D	1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)
AuxInfo	1/1/N:12,1,2,3,4,9,10,5,13,7,6,11,8,14,16,18,15,17/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;;;d9;s8;s7;s6;s3d4;s5d8;s9d11;s7s8s10;s11s13;s1;s2;s3;s4;s5;s9;s10;s12;s12;s12;s13;s13;s18;/rC:3.4638,-3.0026,0;2.5955,-4.5047,0;4.3341,-3.5057,0;3.4657,-5.0078,0;3.2858,-.5036,0;2.5989,-3.5047,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;3.0028,1.262,0;1.7332,-3.0042,0;4.3394,-4.5109,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.4634,-2.5026,0;2.1619,-4.7538,0;4.7665,-3.2547,0;3.4639,-5.5078,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.4343,-2.7535,0;
Duplicates	DB08533_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p0.sdf