CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08768_t0 (8398)

Formula C₁₀H₁₃N₅

MW 203.25

InChIKey HYVABZIGRDEKCD-KZZMUEETNA-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 70.86309

PM7_Total_Energy_ev -2333.91983

PM7_Electronic_Energy_ev -14154.09376

PM7_Dipole_Debye 3.00406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 243.04

PM7_COSMO_Volue_cubic_ang 248.81

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.4346745563891865

OPENEYE_Name ~{N}-(3-methylbut-2-enyl)-9~{H}-purin-6-amine

SMILES c1nc2c(c(n1)NCC=C(C)C)nc[nH]2

Canonical_SMILES CC(=CCNc1ncnc2c1nc[nH]2)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/h11,13H

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;d2s3;s2s4;s5s10;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s14;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,-2.3018,0;.433,1.25,0;

Duplicates DB08768_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t0.sdf

Formula	C₁₀H₁₃N₅
MW	203.25
InChIKey	HYVABZIGRDEKCD-KZZMUEETNA-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	70.86309
PM7_Total_Energy_ev	-2333.91983
PM7_Electronic_Energy_ev	-14154.09376
PM7_Dipole_Debye	3.00406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	243.04
PM7_COSMO_Volue_cubic_ang	248.81
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.4346745563891865
OPENEYE_Name	~{N}-(3-methylbut-2-enyl)-9~{H}-purin-6-amine
SMILES	c1nc2c(c(n1)NCC=C(C)C)nc[nH]2
Canonical_SMILES	CC(=CCNc1ncnc2c1nc[nH]2)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/h11,13H
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;d2s3;s2s4;s5s10;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s14;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,-2.3018,0;.433,1.25,0;
Duplicates	DB08768_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08768_t0.sdf