CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08533_p7 (8143)

Formula C₁₃H₁₄N₅

MW 240.29

InChIKey LXRVAGIYXNQOKP-YVSJOBAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.332

PSA 58.01

MR 70.5034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.33904

PM7_Total_Energy_ev -2708.78044

PM7_Electronic_Energy_ev -18009.70821

PM7_Dipole_Debye 11.28597

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.776

PM7_LUMO_Energy_ev -5.022

PM7_COSMO_Area_square_ang 272.07

PM7_COSMO_Volue_cubic_ang 287.57

PM7_Electron_Affinity_ev 5.022

PM7_Ionization_Energy_ev 12.776

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -8.899

PM7_Electronigativity_ev 8.899

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 10.21307725045138

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

SMILES c1cnccc1CNc2c3[nH+]cc(n3ccn2)C

Canonical_SMILES Cc1c[nH]c2n1ccnc2NCc1ccncc1

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)/p+1/fC13H14N5/h16-17H/q+1

InChI_3D 1S/C13H14N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8,17H,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:32nCCCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHH/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;s15;/rC:-1.7295,-2.9997,0;-.8628,-4.5028,0;-2.6003,-3.5018,0;-1.7337,-5.0049,0;3.2858,-.5036,0;-.8652,-3.5027,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;3.0028,1.262,0;.0011,-3.0032,0;-2.6068,-4.5069,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-1.7285,-2.4997,0;-.4296,-4.7524,0;-3.0324,-3.2503,0;-1.7325,-5.5049,0;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;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;2.8483,-1.7939,0;

Duplicates DB08533_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p7.sdf

Formula	C₁₃H₁₄N₅
MW	240.29
InChIKey	LXRVAGIYXNQOKP-YVSJOBAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.332
PSA	58.01
MR	70.5034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.33904
PM7_Total_Energy_ev	-2708.78044
PM7_Electronic_Energy_ev	-18009.70821
PM7_Dipole_Debye	11.28597
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.776
PM7_LUMO_Energy_ev	-5.022
PM7_COSMO_Area_square_ang	272.07
PM7_COSMO_Volue_cubic_ang	287.57
PM7_Electron_Affinity_ev	5.022
PM7_Ionization_Energy_ev	12.776
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-8.899
PM7_Electronigativity_ev	8.899
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	10.21307725045138
OPENEYE_Name	3-methyl-~{N}-(4-pyridylmethyl)imidazo[1,2-a]pyrazin-1-ium-8-amine
SMILES	c1cnccc1CNc2c3[nH+]cc(n3ccn2)C
Canonical_SMILES	Cc1c[nH]c2n1ccnc2NCc1ccncc1
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)/p+1/fC13H14N5/h16-17H/q+1
InChI_3D	1S/C13H14N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8,17H,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:32nCCCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHH/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;s15;/rC:-1.7295,-2.9997,0;-.8628,-4.5028,0;-2.6003,-3.5018,0;-1.7337,-5.0049,0;3.2858,-.5036,0;-.8652,-3.5027,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;3.0028,1.262,0;.0011,-3.0032,0;-2.6068,-4.5069,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-1.7285,-2.4997,0;-.4296,-4.7524,0;-3.0324,-3.2503,0;-1.7325,-5.5049,0;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;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;2.8483,-1.7939,0;
Duplicates	DB08533_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08533_p7.sdf