CompChem-Database: details for selected entry

CHEMBL101473_s0_p7 (1557)

FormulaC22H28N5O2
MW394.5
InChIKeyRDLYLDRPPNVESE-BLGNVMFRNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms57
Number_Heavy_Atoms29
Number_Rings3
Number_Bonds59
Rotat_Bonds10
Unbranched_Chain2
Chiral_Centers1
ONatoms7
HB_Donor4
HB_Acceptor3
OpenEye_HB_Donors4
OpenEye_HB_Acceptors3
Lipinski_HB_Donors4
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.92
logP2.3024
PSA83.74
MR117.121
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol153.01909
PM7_Total_Energy_ev-4594.07779
PM7_Electronic_Energy_ev-39612.39845
PM7_Dipole_Debye18.52444
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.353
PM7_LUMO_Energy_ev-3.933
PM7_COSMO_Area_square_ang429.16
PM7_COSMO_Volue_cubic_ang500.62
PM7_Electron_Affinity_ev3.933
PM7_Ionization_Energy_ev10.353
PM7_Energy_Gap_ev6.42
PM7_Global_Hardness_ev3.21
PM7_Global_Softness_ev0.3115264797507788
PM7_Chemical_Potential_ev-7.143
PM7_Electronigativity_ev7.143
PM7_Back_Donation_Energy_ev-0.8025
PM7_Electrophilicity_ev7.947421962616822
OPENEYE_Name[(2~{R})-3-[4-[(4-anilino-5-methyl-pyrimidin-2-yl)amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILESc1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)C
Canonical_SMILESC[NH+](C[C@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)C)O)C
InChI1/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O2/h24-25,27H/q+1
InChI_3D1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)/p+1/t19-/m1/s1
AuxInfo1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,13,22,14,15,16,23,25,26,24,27,28,29/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s11;;s11;;;;;s20s21;s10d16;d15s16;s12s15;s13s16;s18s19s20;s22;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;s27;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;0,1.0051,0;;2.3829,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;.4344,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
DuplicatesCHEMBL101473_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p7.sdf