CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08074_t0 (7619)

Formula C₁₀H₁₃N₅

MW 203.25

InChIKey BEPGTHDUUROBHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.9559

PSA 69.62

MR 59.7434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.43177

PM7_Total_Energy_ev -2333.37417

PM7_Electronic_Energy_ev -14621.59629

PM7_Dipole_Debye 4.23433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 234.52

PM7_COSMO_Volue_cubic_ang 248.68

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.7807634651019146

OPENEYE_Name 3-(3-methylbut-2-enyl)purin-6-amine

SMILES c1nc-2c(ncn(c2n1)CC=C(C)C)N

Canonical_SMILES CC(=CCn1cnc(c2c1ncn2)N)C

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

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

AuxInfo 1/0/N:8,9,6,10,1,2,7,3,4,5,15,11,12,13,14/E:(1,2)/rA:28nCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;s7;s6;d1s3;s1d5;d2s4;s2s5s10;s4;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s15;s15;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0011,-4.0116,0;.8646,-4.5121,0;.8641,-5.5121,0;1.7309,-4.0126,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.4343,-4.2614,0;.3641,-5.5118,0;1.3641,-5.5124,0;.8638,-6.0121,0;1.9807,-4.4457,0;1.4812,-3.5794,0;2.1641,-3.7628,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB08074_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t0.sdf

Formula	C₁₀H₁₃N₅
MW	203.25
InChIKey	BEPGTHDUUROBHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.9559
PSA	69.62
MR	59.7434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.43177
PM7_Total_Energy_ev	-2333.37417
PM7_Electronic_Energy_ev	-14621.59629
PM7_Dipole_Debye	4.23433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	234.52
PM7_COSMO_Volue_cubic_ang	248.68
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.7807634651019146
OPENEYE_Name	3-(3-methylbut-2-enyl)purin-6-amine
SMILES	c1nc-2c(ncn(c2n1)CC=C(C)C)N
Canonical_SMILES	CC(=CCn1cnc(c2c1ncn2)N)C
InChI	1/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
InChI_3D	1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
AuxInfo	1/0/N:8,9,6,10,1,2,7,3,4,5,15,11,12,13,14/E:(1,2)/rA:28nCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;s7;s6;d1s3;s1d5;d2s4;s2s5s10;s4;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s15;s15;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0011,-4.0116,0;.8646,-4.5121,0;.8641,-5.5121,0;1.7309,-4.0126,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.4343,-4.2614,0;.3641,-5.5118,0;1.3641,-5.5124,0;.8638,-6.0121,0;1.9807,-4.4457,0;1.4812,-3.5794,0;2.1641,-3.7628,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB08074_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t0.sdf