CHEMBL5199819_p0 (2542814) |
Formula | C29H30F6N6O |
MW | 592.59 |
InChIKey | SXEHSXJBUZSPCE-ZEAXPUFNNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 72 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 76 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 5.31 |
logP | 6.3872 |
PSA | 73.39 |
MR | 153.154 |
ABS | 0.17 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -258.68607 |
PM7_Total_Energy_ev | -8174.33853 |
PM7_Electronic_Energy_ev | -69920.06488 |
PM7_Dipole_Debye | 5.02385 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.23 |
PM7_LUMO_Energy_ev | -1.493 |
PM7_COSMO_Area_square_ang | 564.68 |
PM7_COSMO_Volue_cubic_ang | 661.24 |
PM7_Electron_Affinity_ev | 1.493 |
PM7_Ionization_Energy_ev | 8.23 |
PM7_Energy_Gap_ev | 6.737 |
PM7_Global_Hardness_ev | 3.3685 |
PM7_Global_Softness_ev | 0.29686804215526197 |
PM7_Chemical_Potential_ev | -4.8615 |
PM7_Electronigativity_ev | 4.8615 |
PM7_Back_Donation_Energy_ev | -0.842125 |
PM7_Electrophilicity_ev | 3.5081167062490723 |
OPENEYE_Name | 1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea |
SMILES | c1cc(c2c(c1C)CCC(C2)NC(=O)Nc3ncc(cn3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)N5CCN(CC5)C |
Canonical_SMILES | CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ncc(cn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C |
InChI | 1/C29H30F6N6O/c1-17-3-6-25(41-9-7-40(2)8-10-41)24-14-22(4-5-23(17)24)38-27(42)39-26-36-15-19(16-37-26)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3,6,11-13,15-16,22H,4-5,7-10,14H2,1-2H3,(H2,36,37,38,39,42)/f/h38-39H |
InChI_3D | 1S/C29H30F6N6O/c1-17-3-6-25(41-9-7-40(2)8-10-41)24-14-22(4-5-23(17)24)38-27(42)39-26-36-15-19(16-37-26)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3,6,11-13,15-16,22H,4-5,7-10,14H2,1-2H3,(H2,36,37,38,39,42)/t22-/m0/s1 |
AuxInfo | 1/1/N:26,27,1,20,18,2,23,24,21,22,3,4,5,19,6,7,12,8,9,13,14,25,10,11,15,16,17,28,29,37,38,39,40,41,42,30,31,35,34,33,32,36/E:(7,8)(9,10)(11,12)(15,16)(20,21)(28,29)(30,31,32,33,34,35)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;d6s7s8;;s10;s1d10;s3d5;d4s5;s2d11;;;s10;s11;s18;;;s21;s22;s19s20;s12;;s13;s14;s6d16;d7s16;s15s21s22;s23s24s27;s16s17;s17s25;d17;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s34;s35;/rC:.1591,7.2564,0;1.1501,7.4275,0;-1.7328,-.0036,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;.4547,5.5446,0;1.4455,5.7171,0;-.1837,6.3164,0;-2.6003,-.5011,0;-1.7329,-2.014,0;1.7982,6.6587,0;1.7348,1.0051,0;2.6052,2.5026,0;.1106,4.6056,0;2.0921,4.9505,0;.7527,3.8326,0;3.8654,7.896,0;4.1607,6.1865,0;4.8558,8.0671,0;5.1511,6.3576,0;1.7435,4.0051,0;-1.1692,6.1465,0;6.489,7.4689,0;-3.4656,.0002,0;-1.733,-3.014,0;.8674,1.5126,0;1.7348,0,0;3.5227,6.9566,0;5.5036,7.2987,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-3.9669,-.865,0;-2.9643,.8655,0;-4.3309,.5016,0;-.733,-3.0141,0;-2.733,-3.014,0;-1.7331,-4.014,0;-.1615,7.6401,0;1.3214,7.8973,0;-1.7328,.4964,0;-.4317,-1.7551,0;-3.0342,-1.755,0;-.4337,1.2538,0;.8674,-.9976,0;-.2123,4.2239,0;-.3216,4.857,0;2.4134,5.3336,0;2.5247,4.6997,0;.9222,3.3623,0;.3186,3.5844,0;3.3731,7.9836,0;3.8667,8.396,0;4.3296,5.7159,0;3.7263,5.9388,0;4.6856,8.5372,0;5.2888,8.3172,0;5.6428,6.2671,0;5.1484,5.8576,0;2.2356,3.9165,0;-1.0843,5.6538,0;-1.2541,6.6393,0;-1.6619,6.0616,0;6.4039,7.9616,0;6.5741,6.9762,0;6.9817,7.554,0;3.0346,1.2513,0;1.3068,2.7563,0; |
Duplicates | CHEMBL5199819_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.sdf |