CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110752 (11637)

Formula C₁₃H₁₄F₃N₅

MW 297.29

InChIKey HEOSGBAADACZLN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

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 2.6

logP 2.9024

PSA 55.63

MR 70.6997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.89067

PM7_Total_Energy_ev -4111.48306

PM7_Electronic_Energy_ev -26159.21318

PM7_Dipole_Debye 5.00471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 311.73

PM7_COSMO_Volue_cubic_ang 335.87

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 3.1442317495669387

OPENEYE_Name ~{N}-cyclopropyl-9-(cyclopropylmethyl)-2-(trifluoromethyl)purin-6-amine

SMILES c1nc2c(n1CC3CC3)nc(nc2NC4CC4)C(F)(F)F

Canonical_SMILES FC(c1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1)(F)F

InChI 1/C13H14F3N5/c14-13(15,16)12-19-10(18-8-3-4-8)9-11(20-12)21(6-17-9)5-7-1-2-7/h6-8H,1-5H2,(H,18,19,20)/f/h18H

InChI_3D 1S/C13H14F3N5/c14-13(15,16)12-19-10(18-8-3-4-8)9-11(20-12)21(6-17-9)5-7-1-2-7/h6-8H,1-5H2,(H,18,19,20)

AuxInfo 1/1/N:6,7,8,9,12,1,10,11,2,4,3,5,13,19,20,21,14,18,16,15,17/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;s10;s5;d1s2;s3d5;d4s5;s1s3s12;s4s11;s13;s13;s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6755,-4.4417,0;-.866,1.5,0;2.1348,-2.7774,0;-1.7333,-2.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.2321,-2.8802,0;-2.2345,-1.1496,0;-2.5986,-2.5161,0;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;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.1707,-4.3725,0;-1.1877,1.1172,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;

Duplicates CHEMBL110752

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110752.sdf

Formula	C₁₃H₁₄F₃N₅
MW	297.29
InChIKey	HEOSGBAADACZLN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
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	2.6
logP	2.9024
PSA	55.63
MR	70.6997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.89067
PM7_Total_Energy_ev	-4111.48306
PM7_Electronic_Energy_ev	-26159.21318
PM7_Dipole_Debye	5.00471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	311.73
PM7_COSMO_Volue_cubic_ang	335.87
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	3.1442317495669387
OPENEYE_Name	~{N}-cyclopropyl-9-(cyclopropylmethyl)-2-(trifluoromethyl)purin-6-amine
SMILES	c1nc2c(n1CC3CC3)nc(nc2NC4CC4)C(F)(F)F
Canonical_SMILES	FC(c1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1)(F)F
InChI	1/C13H14F3N5/c14-13(15,16)12-19-10(18-8-3-4-8)9-11(20-12)21(6-17-9)5-7-1-2-7/h6-8H,1-5H2,(H,18,19,20)/f/h18H
InChI_3D	1S/C13H14F3N5/c14-13(15,16)12-19-10(18-8-3-4-8)9-11(20-12)21(6-17-9)5-7-1-2-7/h6-8H,1-5H2,(H,18,19,20)
AuxInfo	1/1/N:6,7,8,9,12,1,10,11,2,4,3,5,13,19,20,21,14,18,16,15,17/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;s10;s5;d1s2;s3d5;d4s5;s1s3s12;s4s11;s13;s13;s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6755,-4.4417,0;-.866,1.5,0;2.1348,-2.7774,0;-1.7333,-2.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.2321,-2.8802,0;-2.2345,-1.1496,0;-2.5986,-2.5161,0;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;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.1707,-4.3725,0;-1.1877,1.1172,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;
Duplicates	CHEMBL110752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110752.sdf