CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108713 (9334)

Formula C₁₂H₁₇N₅

MW 231.3

InChIKey ZUVDOVXTSJASJW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

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 2.05

logP 2.2737

PSA 55.63

MR 67.8117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.46679

PM7_Total_Energy_ev -2633.01084

PM7_Electronic_Energy_ev -17560.74908

PM7_Dipole_Debye 2.42232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 279.66

PM7_COSMO_Volue_cubic_ang 292.46

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.4538495712243926

OPENEYE_Name 9-butyl-~{N}-cyclopropyl-purin-6-amine

SMILES c1nc2c(c(n1)NC3CC3)ncn2CCCC

Canonical_SMILES CCCCn1cnc2c1ncnc2NC1CC1

InChI 1/C12H17N5/c1-2-3-6-17-8-15-10-11(16-9-4-5-9)13-7-14-12(10)17/h7-9H,2-6H2,1H3,(H,13,14,16)/f/h16H

InChI_3D 1S/C12H17N5/c1-2-3-6-17-8-15-10-11(16-9-4-5-9)13-7-14-12(10)17/h7-9H,2-6H2,1H3,(H,13,14,16)

AuxInfo 1/1/N:9,10,11,6,7,12,1,2,8,3,5,4,14,13,15,17,16/E:(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;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;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;2.5861,-5.7851,0;3.5372,-5.4761,0;3.2162,-6.1061,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;

Duplicates CHEMBL108713

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108713.sdf

Formula	C₁₂H₁₇N₅
MW	231.3
InChIKey	ZUVDOVXTSJASJW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
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	2.05
logP	2.2737
PSA	55.63
MR	67.8117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.46679
PM7_Total_Energy_ev	-2633.01084
PM7_Electronic_Energy_ev	-17560.74908
PM7_Dipole_Debye	2.42232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	279.66
PM7_COSMO_Volue_cubic_ang	292.46
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.4538495712243926
OPENEYE_Name	9-butyl-~{N}-cyclopropyl-purin-6-amine
SMILES	c1nc2c(c(n1)NC3CC3)ncn2CCCC
Canonical_SMILES	CCCCn1cnc2c1ncnc2NC1CC1
InChI	1/C12H17N5/c1-2-3-6-17-8-15-10-11(16-9-4-5-9)13-7-14-12(10)17/h7-9H,2-6H2,1H3,(H,13,14,16)/f/h16H
InChI_3D	1S/C12H17N5/c1-2-3-6-17-8-15-10-11(16-9-4-5-9)13-7-14-12(10)17/h7-9H,2-6H2,1H3,(H,13,14,16)
AuxInfo	1/1/N:9,10,11,6,7,12,1,2,8,3,5,4,14,13,15,17,16/E:(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;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;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;2.5861,-5.7851,0;3.5372,-5.4761,0;3.2162,-6.1061,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;
Duplicates	CHEMBL108713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108713.sdf