CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111773 (12858)

Formula C₁₂H₁₄ClN₅

MW 263.73

InChIKey BDKDHLOOVYBIFV-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 35

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 2.5

logP 2.537

PSA 55.63

MR 70.7077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.29245

PM7_Total_Energy_ev -2858.15323

PM7_Electronic_Energy_ev -19047.00141

PM7_Dipole_Debye 3.71557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 288.91

PM7_COSMO_Volue_cubic_ang 307.72

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.7284261097076867

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

SMILES c1nc2c(n1CC3CC3)nc(nc2NC4CC4)Cl

Canonical_SMILES Clc1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1

InChI 1/C12H14ClN5/c13-12-16-10(15-8-3-4-8)9-11(17-12)18(6-14-9)5-7-1-2-7/h6-8H,1-5H2,(H,15,16,17)/f/h15H

InChI_3D 1S/C12H14ClN5/c13-12-16-10(15-8-3-4-8)9-11(17-12)18(6-14-9)5-7-1-2-7/h6-8H,1-5H2,(H,15,16,17)

AuxInfo 1/1/N:6,7,8,9,12,1,10,11,2,4,3,5,18,13,17,15,14,16/E:(1,2)(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;s10;d1s2;s3d5;d4s5;s1s3s12;s4s11;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s17;/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;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;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 CHEMBL111773

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111773.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111773.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111773.sdf

Formula	C₁₂H₁₄ClN₅
MW	263.73
InChIKey	BDKDHLOOVYBIFV-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	35
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	2.5
logP	2.537
PSA	55.63
MR	70.7077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.29245
PM7_Total_Energy_ev	-2858.15323
PM7_Electronic_Energy_ev	-19047.00141
PM7_Dipole_Debye	3.71557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	288.91
PM7_COSMO_Volue_cubic_ang	307.72
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.7284261097076867
OPENEYE_Name	2-chloro-~{N}-cyclopropyl-9-(cyclopropylmethyl)purin-6-amine
SMILES	c1nc2c(n1CC3CC3)nc(nc2NC4CC4)Cl
Canonical_SMILES	Clc1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1
InChI	1/C12H14ClN5/c13-12-16-10(15-8-3-4-8)9-11(17-12)18(6-14-9)5-7-1-2-7/h6-8H,1-5H2,(H,15,16,17)/f/h15H
InChI_3D	1S/C12H14ClN5/c13-12-16-10(15-8-3-4-8)9-11(17-12)18(6-14-9)5-7-1-2-7/h6-8H,1-5H2,(H,15,16,17)
AuxInfo	1/1/N:6,7,8,9,12,1,10,11,2,4,3,5,18,13,17,15,14,16/E:(1,2)(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;s10;d1s2;s3d5;d4s5;s1s3s12;s4s11;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s17;/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;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;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	CHEMBL111773
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111773.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111773.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111773.sdf