DB00539_p0 (573) |
Formula | C26H28ClNO |
MW | 405.97 |
InChIKey | XFCLJVABOIYOMF-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 57 |
Number_Heavy_Atoms | 29 |
Number_Rings | 3 |
Number_Bonds | 59 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.56 |
logP | 6.215 |
PSA | 12.47 |
MR | 124.518 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 23.98316 |
PM7_Total_Energy_ev | -4318.70559 |
PM7_Electronic_Energy_ev | -37788.30312 |
PM7_Dipole_Debye | 3.93666 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.815 |
PM7_LUMO_Energy_ev | -0.082 |
PM7_COSMO_Area_square_ang | 438.51 |
PM7_COSMO_Volue_cubic_ang | 529.36 |
PM7_Electron_Affinity_ev | 0.082 |
PM7_Ionization_Energy_ev | 8.815 |
PM7_Energy_Gap_ev | 8.733 |
PM7_Global_Hardness_ev | 4.3665 |
PM7_Global_Softness_ev | 0.22901637467078897 |
PM7_Chemical_Potential_ev | -4.4485 |
PM7_Electronigativity_ev | 4.4485 |
PM7_Back_Donation_Energy_ev | -1.091625 |
PM7_Electrophilicity_ev | 2.2660199530516434 |
OPENEYE_Name | 2-[4-[(~{Z})-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-~{N},~{N}-dimethyl-ethanamine |
SMILES | c1ccc(cc1)C(=C(c2ccccc2)CCCl)c3ccc(cc3)OCCN(C)C |
Canonical_SMILES | ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1 |
InChI | 1/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3 |
InChI_3D | 1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- |
AuxInfo | 1/0/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,26,24,25,17,15,16,18,20,19,29,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s20;;s24;s23;s21s22s24;s18s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;.866,7.2708,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7733,0;-.0015,6.7733,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.7681,0;-.0015,5.7681,0;-1.5126,5.6354,0;-2.3801,4.1329,0;-2.3832,6.138,0;-3.2507,4.6355,0;0,2.0104,0;-1.5155,4.6354,0;.866,5.2604,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;-3.2566,9.6406,0;-4.9887,9.6406,0;1.7321,3.7604,0;-4.1226,8.1406,0;-4.1226,7.1406,0;2.5981,3.2604,0;-4.1226,9.1406,0;-4.1226,6.1406,0;3.4641,2.7604,0;0,-.5,0;.866,7.7708,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.0239,0;-.4341,7.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,5.5194,0;-.4352,5.5194,0;-1.0793,5.8848,0;-2.3794,3.6329,0;-2.3817,6.638,0;-3.6829,4.3842,0;-3.0066,9.2076,0;-3.5066,10.0736,0;-2.8236,9.8906,0;-4.7387,10.0736,0;-5.2387,9.2076,0;-5.4217,9.8906,0;1.9821,4.1934,0;1.4821,3.3274,0;-3.6226,8.1406,0;-4.6226,8.1406,0;-4.6226,7.1406,0;-3.6226,7.1406,0;2.3481,2.8274,0;2.8481,3.6934,0; |
Duplicates | DB00539_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p0.sdf |