CompChem-Database: details for selected entry

CHEMBL5199636_p7 (2542619)

FormulaC25H34FN4O7
MW521.57
InChIKeyZURKCGPCMFUMMM-IQIAQJNDNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms71
Number_Heavy_Atoms37
Number_Rings4
Number_Bonds74
Rotat_Bonds9
Unbranched_Chain1
Chiral_Centers8
ONatoms11
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP1.49
logP-0.2299
PSA136.58
MR131.927
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-140.66287
PM7_Total_Energy_ev-6800.49083
PM7_Electronic_Energy_ev-61265.08146
PM7_Dipole_Debye35.20618
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.231
PM7_LUMO_Energy_ev-4.054
PM7_COSMO_Area_square_ang503.52
PM7_COSMO_Volue_cubic_ang609.89
PM7_Electron_Affinity_ev4.054
PM7_Ionization_Energy_ev11.231
PM7_Energy_Gap_ev7.177
PM7_Global_Hardness_ev3.5885
PM7_Global_Softness_ev0.2786679671171799
PM7_Chemical_Potential_ev-7.6425
PM7_Electronigativity_ev7.6425
PM7_Back_Donation_Energy_ev-0.897125
PM7_Electrophilicity_ev8.138192315730807
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},6~{R})-6-[4-[(4-fluorobenzoyl)amino]-2-oxo-pyrimidin-1-yl]-2-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-dimethyl-ammonium
SMILESc1cc(ccc1C(=O)Nc2ccn(c(=O)n2)C3CCC(C(O3)C)OC4C(C(C(C(O4)C)[NH+](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)[NH+](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)/p+1/fC25H34FN4O7/h27,29H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-.7643,3.8528,0;-.1222,3.0861,0;-1.7199,9.0834,0;-.4268,4.7941,0;-.7344,9.2532,0;-.0901,8.4884,0;-2.0647,8.1392,0;.5628,4.9706,0;.8674,3.2626,0;-.4349,7.5441,0;-3.1961,6.8042,0;2.0731,5.8546,0;-2.7148,10.8363,0;-1.7119,11.8334,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7148,10.8334,0;2.6023,1.5026,0;2.5994,-1.4976,0;1.2149,4.2058,0;-1.4239,7.3647,0;.7812,10.1282,0;1.4254,7.6133,0;-.432,6.5441,0;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;-1.198,4.1015,0;-1.0853,3.4694,0;-.5552,2.8361,0;.0493,2.6164,0;-2.2122,9.1712,0;-.9196,4.8791,0;-.9045,9.7234,0;.2309,8.8717,0;-2.4969,8.3905,0;.3899,5.4398,0;1.3596,3.1748,0;.0576,7.4578,0;-2.8147,6.4809,0;-3.5776,7.1274,0;-3.5194,6.4227,0;1.8206,6.2861,0;2.3257,5.423,0;2.5046,6.1071,0;-2.7133,11.3363,0;-2.7162,10.3363,0;-3.2148,10.8378,0;-1.2119,11.8319,0;-2.2118,11.8349,0;-1.7104,12.3334,0;.4344,-1.7476,0;.7812,10.6282,0;1.8584,7.8633,0;-1.2148,10.8319,0;
DuplicatesCHEMBL5199636_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.sdf