CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109006 (9650)

Formula C₁₃H₁₇N₅

MW 243.31

InChIKey MEANXOGQRNMFES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

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 1.82

logP 1.8349

PSA 46.84

MR 70.599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.49642

PM7_Total_Energy_ev -2754.46634

PM7_Electronic_Energy_ev -19271.937

PM7_Dipole_Debye 2.33236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 280.42

PM7_COSMO_Volue_cubic_ang 305.61

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.245678701345944

OPENEYE_Name ~{N}-cyclopropyl-9-(cyclopropylmethyl)-~{N}-methyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C3CC3)C)ncn2CC4CC4

Canonical_SMILES CN(c1ncnc2c1ncn2CC1CC1)C1CC1

InChI 1/C13H17N5/c1-17(10-4-5-10)12-11-13(15-7-14-12)18(8-16-11)6-9-2-3-9/h7-10H,2-6H2,1H3

InChI_3D 1S/C13H17N5/c1-17(10-4-5-10)12-11-13(15-7-14-12)18(8-16-11)6-9-2-3-9/h7-10H,2-6H2,1H3

AuxInfo 1/0/N:12,6,7,8,9,13,1,2,10,11,3,5,4,15,14,16,18,17/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6s7;s8s9;;s10;d1s4;s1d5;d2s3;s2s4s13;s5s11s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;1.1736,2.8167,0;2.1584,2.6434,0;2.6755,-4.4417,0;1.5155,1.875,0;-.866,1.5,0;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;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;1.1736,3.3167,0;.6811,2.7301,0;2.5917,2.3939,0;2.3291,3.1134,0;3.1707,-4.3725,0;1.8372,1.4922,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;

Duplicates CHEMBL109006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109006.sdf

Formula	C₁₃H₁₇N₅
MW	243.31
InChIKey	MEANXOGQRNMFES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
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	1.82
logP	1.8349
PSA	46.84
MR	70.599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.49642
PM7_Total_Energy_ev	-2754.46634
PM7_Electronic_Energy_ev	-19271.937
PM7_Dipole_Debye	2.33236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	280.42
PM7_COSMO_Volue_cubic_ang	305.61
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.245678701345944
OPENEYE_Name	~{N}-cyclopropyl-9-(cyclopropylmethyl)-~{N}-methyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C3CC3)C)ncn2CC4CC4
Canonical_SMILES	CN(c1ncnc2c1ncn2CC1CC1)C1CC1
InChI	1/C13H17N5/c1-17(10-4-5-10)12-11-13(15-7-14-12)18(8-16-11)6-9-2-3-9/h7-10H,2-6H2,1H3
InChI_3D	1S/C13H17N5/c1-17(10-4-5-10)12-11-13(15-7-14-12)18(8-16-11)6-9-2-3-9/h7-10H,2-6H2,1H3
AuxInfo	1/0/N:12,6,7,8,9,13,1,2,10,11,3,5,4,15,14,16,18,17/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6s7;s8s9;;s10;d1s4;s1d5;d2s3;s2s4s13;s5s11s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;1.1736,2.8167,0;2.1584,2.6434,0;2.6755,-4.4417,0;1.5155,1.875,0;-.866,1.5,0;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;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;1.1736,3.3167,0;.6811,2.7301,0;2.5917,2.3939,0;2.3291,3.1134,0;3.1707,-4.3725,0;1.8372,1.4922,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;
Duplicates	CHEMBL109006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109006.sdf