CHEMBL100336_p0 (358) |
Formula | C34H48N2O3 |
MW | 532.76 |
InChIKey | IMCPBPJBIKCDDJ-YLHGWYNBNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 87 |
Number_Heavy_Atoms | 39 |
Number_Rings | 5 |
Number_Bonds | 91 |
Rotat_Bonds | 13 |
Unbranched_Chain | 3 |
Chiral_Centers | 2 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 5.68 |
logP | 5.635 |
PSA | 64.01 |
MR | 167.253 |
ABS | 0.17 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -125.27203 |
PM7_Total_Energy_ev | -6083.57468 |
PM7_Electronic_Energy_ev | -61507.26706 |
PM7_Dipole_Debye | 4.00144 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.542 |
PM7_LUMO_Energy_ev | 0.077 |
PM7_COSMO_Area_square_ang | 595.49 |
PM7_COSMO_Volue_cubic_ang | 705.92 |
PM7_Electron_Affinity_ev | -0.077 |
PM7_Ionization_Energy_ev | 8.542 |
PM7_Energy_Gap_ev | 8.619 |
PM7_Global_Hardness_ev | 4.3095 |
PM7_Global_Softness_ev | 0.2320454809142592 |
PM7_Chemical_Potential_ev | -4.2325 |
PM7_Electronigativity_ev | 4.2325 |
PM7_Back_Donation_Energy_ev | -1.077375 |
PM7_Electrophilicity_ev | 2.07843789882817 |
OPENEYE_Name | 2-[4-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-hydroxy-4-piperidyl]propyl]phenyl]acetic acid |
SMILES | c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccc(cc4)CC(=O)O)O)CC5CCCCC5 |
Canonical_SMILES | OC(=O)Cc1ccc(cc1)CCC[C@]1(O)CCN(CC1)C[C@H]1CN(C[C@@H]1c1ccccc1)CC1CCCCC1 |
InChI | 1/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/f/h37H |
InChI_3D | 1S/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/t31-,32+/m0/s1 |
AuxInfo | 1/1/N:14,1,15,16,2,3,34,17,18,30,4,5,8,9,6,7,33,19,20,21,22,29,31,32,24,23,12,11,26,10,27,25,13,28,35,36,37,38,39/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(37,38)/F:14,1,15,16,2,3,34,17,18,30,4,5,8,9,6,7,33,19,20,21,22,29,31,32,24,23,12,11,26,10,27,25,13,28,35,36,38,37,39/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s10s23;s17s18;s24s25;s19s20;s11s13;s12;s26;s27;s28;s30s33;s21s22s32;s23s24s31;d13;s13;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;-.3352,8.1551,0;-1.9203,7.4496,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.9214,7.3385,0;4.3405,-5.183,0;3.0497,-3.6417,0;5.6246,-6.7163,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;4.9825,-5.9496,0;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;5.2817,-7.6557,0;6.6096,-6.5436,0;-1.1236,-1.3417,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;.1622,8.1042,0;-2.2155,7.046,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;5.3659,-5.6286,0;4.5992,-6.2707,0;2.0243,-3.196,0;2.791,-2.554,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;6.9306,-6.9269,0;-.9521,-1.8113,0; |
Duplicates | CHEMBL100336_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.sdf |