CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08768_t1 (8399)

Formula C₁₀H₁₃N₅

MW 203.25

InChIKey HYVABZIGRDEKCD-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.804

PSA 66.49

MR 59.7434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.57043

PM7_Total_Energy_ev -2333.41224

PM7_Electronic_Energy_ev -14206.00571

PM7_Dipole_Debye 9.75667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 241.89

PM7_COSMO_Volue_cubic_ang 249.09

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.5489494431939343

OPENEYE_Name ~{N}-(3-methylbut-2-enyl)-7~{H}-purin-6-amine

SMILES c1nc2c(c(n1)NCC=C(C)C)[nH]cn2

Canonical_SMILES CC(=CCNc1ncnc2c1[nH]cn2)C

InChI 1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:8,9,6,10,2,1,7,3,5,4,15,13,14,12,11/E:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;s7;s6;d1s4;s1d5;s2s3;d2s4;s5s10;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s15;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;.433,1.25,0;

Duplicates DB08768_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t1.sdf

Formula	C₁₀H₁₃N₅
MW	203.25
InChIKey	HYVABZIGRDEKCD-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.804
PSA	66.49
MR	59.7434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.57043
PM7_Total_Energy_ev	-2333.41224
PM7_Electronic_Energy_ev	-14206.00571
PM7_Dipole_Debye	9.75667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	241.89
PM7_COSMO_Volue_cubic_ang	249.09
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.5489494431939343
OPENEYE_Name	~{N}-(3-methylbut-2-enyl)-7~{H}-purin-6-amine
SMILES	c1nc2c(c(n1)NCC=C(C)C)[nH]cn2
Canonical_SMILES	CC(=CCNc1ncnc2c1[nH]cn2)C
InChI	1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:8,9,6,10,2,1,7,3,5,4,15,13,14,12,11/E:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;s7;s6;d1s4;s1d5;s2s3;d2s4;s5s10;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s15;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	DB08768_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t1.sdf