CompChem-Database: details for selected entry

CHEMBL5199636_p0 (2542618)

FormulaC25H33FN4O7
MW520.56
InChIKeyZURKCGPCMFUMMM-LELJVTLKNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms70
Number_Heavy_Atoms37
Number_Rings4
Number_Bonds73
Rotat_Bonds9
Unbranched_Chain1
Chiral_Centers8
ONatoms11
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors9
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP1.49
logP1.1872
PSA135.38
MR130.669
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-291.59349
PM7_Total_Energy_ev-6793.69085
PM7_Electronic_Energy_ev-60846.82536
PM7_Dipole_Debye2.2961
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.843
PM7_LUMO_Energy_ev-1.165
PM7_COSMO_Area_square_ang502.22
PM7_COSMO_Volue_cubic_ang605.95
PM7_Electron_Affinity_ev1.165
PM7_Ionization_Energy_ev8.843
PM7_Energy_Gap_ev7.678
PM7_Global_Hardness_ev3.839
PM7_Global_Softness_ev0.26048450117218025
PM7_Chemical_Potential_ev-5.004
PM7_Electronigativity_ev5.004
PM7_Back_Donation_Energy_ev-0.95975
PM7_Electrophilicity_ev3.261268038551706
OPENEYE_Name~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-4-fluoro-benzamide
SMILESc1cc(ccc1C(=O)Nc2ccn(c(=O)n2)C3CCC(C(O3)C)OC4C(C(C(C(O4)C)N(C)C)O)O)F
Canonical_SMILESC[C@H]1O[C@H](CC[C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N(C)C)n1ccc(nc1=O)NC(=O)c1ccc(cc1)F
InChI1/C25H33FN4O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,27,28,33,34)/f/h27H
InChI_3D1S/C25H33FN4O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,27,28,33,34)/t13-,14-,17+,19-,20-,21+,22-,24-/m1/s1
AuxInfo1/1/N:23,22,24,25,1,2,3,4,12,13,7,8,19,18,5,6,15,9,20,14,16,17,11,21,10,37,28,26,29,27,34,35,31,30,32,33,36/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s12;;s12;s14;s16;s14;s15;s13;s17;s18;s19;;;d9s10;s8s10s20;s9s11;s14s24s25;d10;d11;s19s20;s18s21;s16;s17;s15s21;s6;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s34;s35;/rC:2.6009,-3.4951,0;.8659,-3.4951,0;2.6009,-4.5003,0;.8659,-4.5003,0;1.7334,-2.9976,0;1.7334,-5.008,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.4991,3.8528,0;1.857,3.0861,0;3.4547,9.0834,0;2.1616,4.7941,0;2.4692,9.2532,0;1.825,8.4884,0;3.7995,8.1392,0;1.172,4.9706,0;.8674,3.2626,0;2.1697,7.5441,0;5.3124,9.0187,0;-.3383,5.8546,0;4.3141,11.3359,0;2.5821,11.3309,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4496,10.8334,0;2.6023,1.5026,0;2.5994,-1.4976,0;.5199,4.2058,0;3.1587,7.3647,0;.9536,10.1282,0;.3094,7.6133,0;2.1668,6.5441,0;1.7334,-6.008,0;3.0336,-3.2445,0;.4333,-3.2445,0;3.0347,-4.749,0;.4322,-4.749,0;-.4327,-.2506,0;-.4337,1.2538,0;2.9328,4.1015,0;2.8201,3.4694,0;2.29,2.8361,0;1.6855,2.6164,0;3.947,9.1712,0;2.6544,4.879,0;2.6393,9.7234,0;1.5039,8.8717,0;4.1227,7.7577,0;1.3449,5.4398,0;.3752,3.1748,0;1.6772,7.4578,0;5.5637,8.5864,0;5.7447,9.2699,0;5.0611,9.4509,0;-.5909,5.423,0;-.0858,6.2861,0;-.7698,6.1071,0;4.5654,10.9037,0;4.0629,11.7682,0;4.7464,11.5872,0;2.8308,11.7646,0;2.3334,10.8971,0;2.1484,11.5796,0;.4344,-1.7476,0;.5206,9.8782,0;-.1236,7.8633,0;
DuplicatesCHEMBL5199636_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.sdf