CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108155 (8720)

Formula C₁₀H₁₅N₅

MW 205.26

InChIKey QFWULMAJFQNLMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.3023

PSA 46.84

MR 60.406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.3958

PM7_Total_Energy_ev -2361.0412

PM7_Electronic_Energy_ev -15156.14332

PM7_Dipole_Debye 2.25241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 242.72

PM7_COSMO_Volue_cubic_ang 255.14

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.165614751609377

OPENEYE_Name ~{N},~{N}-dimethyl-9-propyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C)C)ncn2CCC

Canonical_SMILES CCCn1cnc2c1ncnc2N(C)C

InChI 1/C10H15N5/c1-4-5-15-7-13-8-9(14(2)3)11-6-12-10(8)15/h6-7H,4-5H2,1-3H3

InChI_3D 1S/C10H15N5/c1-4-5-15-7-13-8-9(14(2)3)11-6-12-10(8)15/h6-7H,4-5H2,1-3H3

AuxInfo 1/0/N:6,7,8,9,10,1,2,3,5,4,12,11,13,15,14/E:(2,3)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6;s9;d1s4;s1d5;d2s3;s2s4s10;s5s7s8;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;.866,1.5,0;-.866,1.5,0;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;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.6103,-2.6229,0;1.6592,-2.9319,0;

Duplicates CHEMBL108155

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108155.sdf

Formula	C₁₀H₁₅N₅
MW	205.26
InChIKey	QFWULMAJFQNLMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.3023
PSA	46.84
MR	60.406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.3958
PM7_Total_Energy_ev	-2361.0412
PM7_Electronic_Energy_ev	-15156.14332
PM7_Dipole_Debye	2.25241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	242.72
PM7_COSMO_Volue_cubic_ang	255.14
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.165614751609377
OPENEYE_Name	~{N},~{N}-dimethyl-9-propyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C)ncn2CCC
Canonical_SMILES	CCCn1cnc2c1ncnc2N(C)C
InChI	1/C10H15N5/c1-4-5-15-7-13-8-9(14(2)3)11-6-12-10(8)15/h6-7H,4-5H2,1-3H3
InChI_3D	1S/C10H15N5/c1-4-5-15-7-13-8-9(14(2)3)11-6-12-10(8)15/h6-7H,4-5H2,1-3H3
AuxInfo	1/0/N:6,7,8,9,10,1,2,3,5,4,12,11,13,15,14/E:(2,3)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6;s9;d1s4;s1d5;d2s3;s2s4s10;s5s7s8;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;.866,1.5,0;-.866,1.5,0;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;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.6103,-2.6229,0;1.6592,-2.9319,0;
Duplicates	CHEMBL108155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108155.sdf