CHEMBL100074_s0_p0 (75) |
Formula | C30H30F2N2O3 |
MW | 504.58 |
InChIKey | UOQLSPFWTCFDKF-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 67 |
Number_Heavy_Atoms | 37 |
Number_Rings | 4 |
Number_Bonds | 70 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 5.97 |
logP | 5.71458 |
PSA | 62.56 |
MR | 141.296 |
ABS | 0.17 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -105.67078 |
PM7_Total_Energy_ev | -6277.06593 |
PM7_Electronic_Energy_ev | -61841.78461 |
PM7_Dipole_Debye | 7.01608 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.781 |
PM7_LUMO_Energy_ev | -0.403 |
PM7_COSMO_Area_square_ang | 439.65 |
PM7_COSMO_Volue_cubic_ang | 622.09 |
PM7_Electron_Affinity_ev | 0.403 |
PM7_Ionization_Energy_ev | 8.781 |
PM7_Energy_Gap_ev | 8.378 |
PM7_Global_Hardness_ev | 4.189 |
PM7_Global_Softness_ev | 0.23872045834328 |
PM7_Chemical_Potential_ev | -4.592 |
PM7_Electronigativity_ev | 4.592 |
PM7_Back_Donation_Energy_ev | -1.04725 |
PM7_Electrophilicity_ev | 2.516885175459537 |
OPENEYE_Name | 2-[(1~{S},3~{S})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-3-yl]-2,2-bis(4-fluorophenyl)acetonitrile |
SMILES | C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CCN(C3)CCCOc4ccc(cc4OC)C(=O)C |
Canonical_SMILES | N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)[C@@H]1CCN(C1)CCCOc1ccc(cc1OC)C(=O)C |
InChI | 1/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3 |
InChI_3D | 1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/t25-/m1/s1 |
AuxInfo | 1/0/N:25,26,27,2,3,4,5,6,8,9,10,11,7,21,28,22,29,12,23,1,20,13,14,15,24,18,19,16,17,30,36,37,31,32,33,34,35/E:(5,6,7,8)(9,10,11,12)(23,24)(26,27)(31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;;s27;s27;s1s14s15s24;t1;s22s23s28;d20;s17s26;s16s29;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:2.9222,.6112,0;3.0951,6.0414,0;5.092,.0108,0;4.7286,-1.6857,0;3.0901,-2.746,0;1.3936,-2.3825,0;2.2298,5.5401,0;6.0749,-.1997,0;5.7115,-1.8962,0;2.8795,-3.7289,0;1.183,-3.3654,0;2.2296,7.5452,0;3.0994,7.0414,0;4.4238,-.7332,0;2.3461,-2.0778,0;1.3599,6.0439,0;1.3554,7.0491,0;6.3896,-1.1543,0;1.9249,-4.0436,0;3.9669,7.5389,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8314,7.0364,0;-.3766,7.0515,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;2.7127,-.3666,0;3.1316,1.589,0;.5008,1.5426,0;3.9697,8.5389,0;.4901,7.5503,0;.4947,5.5426,0;7.3674,-1.3638,0;1.7154,-5.0214,0;3.5277,5.7908,0;4.9376,.4864,0;4.3929,-2.0562,0;3.5657,-2.5915,0;1.0231,-2.0468,0;2.2298,5.0401,0;6.409,.1723,0;5.8638,-2.3725,0;3.2515,-4.0629,0;.7068,-3.5177,0;2.2318,8.0452,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.5802,6.6041,0;5.0827,7.4687,0;5.2637,6.7852,0;-.1272,6.6182,0;-.626,7.4849,0;-.81,6.8021,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0; |
Duplicates | CHEMBL100074_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.sdf |