CompChem-Database: details for selected entry

CHEMBL100385 (407)

FormulaC12H19N5O
MW249.32
InChIKeyFTFOAFZZXPZIAN-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms37
Number_Heavy_Atoms18
Number_Rings2
Number_Bonds38
Rotat_Bonds7
Unbranched_Chain6
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP0.98
logP1.0549
PSA67.07
MR71.1818
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol12.4731
PM7_Total_Energy_ev-2956.06587
PM7_Electronic_Energy_ev-19822.60943
PM7_Dipole_Debye2.60542
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.393
PM7_LUMO_Energy_ev-0.165
PM7_COSMO_Area_square_ang294.48
PM7_COSMO_Volue_cubic_ang309.67
PM7_Electron_Affinity_ev0.165
PM7_Ionization_Energy_ev8.393
PM7_Energy_Gap_ev8.228
PM7_Global_Hardness_ev4.114
PM7_Global_Softness_ev0.24307243558580457
PM7_Chemical_Potential_ev-4.279
PM7_Electronigativity_ev4.279
PM7_Back_Donation_Energy_ev-1.0285
PM7_Electrophilicity_ev2.225308823529412
OPENEYE_Name5-[6-(dimethylamino)purin-9-yl]pentan-1-ol
SMILESc1nc2c(c(n1)N(C)C)ncn2CCCCCO
Canonical_SMILESOCCCCCn1cnc2c1ncnc2N(C)C
InChI1/C12H19N5O/c1-16(2)11-10-12(14-8-13-11)17(9-15-10)6-4-3-5-7-18/h8-9,18H,3-7H2,1-2H3
InChI_3D1S/C12H19N5O/c1-16(2)11-10-12(14-8-13-11)17(9-15-10)6-4-3-5-7-18/h8-9,18H,3-7H2,1-2H3
AuxInfo1/0/N:6,7,8,9,10,11,12,1,2,3,5,4,14,13,15,17,16,18/E:(1,2)/rA:37nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5s6s7;s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;-.866,1.5,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;2.1348,-2.7774,0;3.3707,-6.5817,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.6796,-7.5327,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8462,-6.4272,0;2.8951,-6.7361,0;4.1687,-7.6367,0;
DuplicatesCHEMBL100385
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.sdf