CHEMBL5199819_p7 (2542815) |
Formula | C29H31F6N6O |
MW | 593.6 |
InChIKey | SXEHSXJBUZSPCE-SWUWVYTCNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 73 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 77 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 5.31 |
logP | 6.6014 |
PSA | 74.59 |
MR | 154.117 |
ABS | 0.17 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -125.46494 |
PM7_Total_Energy_ev | -8181.79015 |
PM7_Electronic_Energy_ev | -72333.00473 |
PM7_Dipole_Debye | 19.47612 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.326 |
PM7_LUMO_Energy_ev | -3.295 |
PM7_COSMO_Area_square_ang | 547.42 |
PM7_COSMO_Volue_cubic_ang | 664.31 |
PM7_Electron_Affinity_ev | 3.295 |
PM7_Ionization_Energy_ev | 11.326 |
PM7_Energy_Gap_ev | 8.031 |
PM7_Global_Hardness_ev | 4.0155 |
PM7_Global_Softness_ev | 0.24903498941601296 |
PM7_Chemical_Potential_ev | -7.3105 |
PM7_Electronigativity_ev | 7.3105 |
PM7_Back_Donation_Energy_ev | -1.003875 |
PM7_Electrophilicity_ev | 6.654639552982194 |
OPENEYE_Name | 1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C |
Canonical_SMILES | C[N@@H+]1CCN(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)/p+1/fC29H31F6N6O/h38-40H/q+1 |
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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.1613,8.0064,0;1.1523,8.1775,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;.4569,6.2946,0;1.4477,6.4671,0;-.1816,7.0664,0;-1.7286,-2.0062,0;-2.6093,-.501,0;1.8004,7.4087,0;1.7348,1.0051,0;2.6052,2.5026,0;.1128,5.3556,0;2.0943,5.7005,0;.7548,4.5826,0;4.1628,6.9365,0;3.8676,8.646,0;5.1533,7.1076,0;4.858,8.8171,0;1.7456,4.7551,0;-1.167,6.8965,0;7.0165,7.1655,0;-1.7243,-3.0062,0;-3.4767,-.0034,0;.8674,1.5126,0;1.7348,0,0;3.5249,7.7066,0;5.5057,8.0487,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-2.7243,-3.0105,0;-.7243,-3.0019,0;-1.72,-4.0062,0;-2.9792,.864,0;-3.9743,-.8709,0;-4.3442,.4941,0;-.1593,8.39,0;1.3236,8.6473,0;-.4317,-1.75,0;-1.7372,.4989,0;-3.0321,-1.7586,0;-.4337,1.2538,0;.8674,-.9976,0;-.2102,4.9739,0;-.3194,5.607,0;2.4156,6.0836,0;2.5268,5.4497,0;.9244,4.1123,0;.3208,4.3344,0;3.7285,6.6888,0;4.3318,6.4659,0;3.8689,9.146,0;3.3753,8.7336,0;5.1505,6.6076,0;5.645,7.0171,0;5.2909,9.0672,0;4.6877,9.2872,0;2.2377,4.6665,0;-1.0821,6.4038,0;-1.252,7.3892,0;-1.6598,6.8116,0;6.7642,6.7338,0;7.2688,7.5971,0;7.4481,6.9131,0;3.0346,1.2513,0;1.3068,2.7563,0;5.8277,8.4312,0; |
Duplicates | CHEMBL5199819_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.sdf |