CHEMBL100234_p0 (253) |
Formula | C27H37N3O2 |
MW | 435.61 |
InChIKey | GWFIDOKEVUDHAB-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 69 |
Number_Heavy_Atoms | 32 |
Number_Rings | 3 |
Number_Bonds | 71 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 3 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.93 |
logP | 4.3329 |
PSA | 36.02 |
MR | 139.388 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -19.09228 |
PM7_Total_Energy_ev | -4963.67354 |
PM7_Electronic_Energy_ev | -48636.04189 |
PM7_Dipole_Debye | 5.47273 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.694 |
PM7_LUMO_Energy_ev | -0.215 |
PM7_COSMO_Area_square_ang | 469.84 |
PM7_COSMO_Volue_cubic_ang | 583.46 |
PM7_Electron_Affinity_ev | 0.215 |
PM7_Ionization_Energy_ev | 8.694 |
PM7_Energy_Gap_ev | 8.479 |
PM7_Global_Hardness_ev | 4.2395 |
PM7_Global_Softness_ev | 0.23587687227267368 |
PM7_Chemical_Potential_ev | -4.4545 |
PM7_Electronigativity_ev | 4.4545 |
PM7_Back_Donation_Energy_ev | -1.059875 |
PM7_Electrophilicity_ev | 2.340201704210402 |
OPENEYE_Name | 4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N}-ethyl-~{N}-methyl-benzamide |
SMILES | c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)CC)N3CC(N(CC3C)CC=C)C |
Canonical_SMILES | C=CCN1C[C@H](C)N(C[C@H]1C)[C@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)C |
InChI | 1/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3 |
InChI_3D | 1S/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3/t20-,21+,26+/m1/s1 |
AuxInfo | 1/0/N:13,22,21,20,23,24,14,26,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,27,15,30,28,29,31,32/E:(12,13)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s10s11;s16s19s25;s17s18s27;s15s23s26;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;1.7334,4.0126,0;.8674,3.5126,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;8.8778,-1.3816,0;6.3778,-.5156,0;-.8707,-7.0079,0;.8674,2.5126,0;7.8778,-1.3816,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-1.3816,0;6.8778,-3.1136,0;-.8722,-6.0079,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;2.1664,3.7626,0;1.7334,4.5126,0;.4344,3.7626,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;8.8778,-1.8816,0;8.8778,-.8816,0;9.3778,-1.3816,0;5.9448,-.7655,0;6.8108,-.2656,0;6.1278,-.0825,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,2.5126,0;.3674,2.5126,0;7.8778,-1.8816,0;7.8778,-.8816,0;.3674,-2.2476,0; |
Duplicates | CHEMBL100234_p0;CHEMBL431276_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.sdf |