CHEMBL100099 (100) |
Formula | C29H28N2O7 |
MW | 516.55 |
InChIKey | WGEAIKSPJFUISL-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 38 |
Number_Rings | 5 |
Number_Bonds | 70 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.36 |
logP | 4.45918 |
PSA | 119.27 |
MR | 138.679 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -153.40577 |
PM7_Total_Energy_ev | -6376.60066 |
PM7_Electronic_Energy_ev | -61829.00097 |
PM7_Dipole_Debye | 6.88939 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.665 |
PM7_LUMO_Energy_ev | -0.785 |
PM7_COSMO_Area_square_ang | 485.81 |
PM7_COSMO_Volue_cubic_ang | 603.8 |
PM7_Electron_Affinity_ev | 0.785 |
PM7_Ionization_Energy_ev | 8.665 |
PM7_Energy_Gap_ev | 7.88 |
PM7_Global_Hardness_ev | 3.94 |
PM7_Global_Softness_ev | 0.25380710659898476 |
PM7_Chemical_Potential_ev | -4.725 |
PM7_Electronigativity_ev | 4.725 |
PM7_Back_Donation_Energy_ev | -0.985 |
PM7_Electrophilicity_ev | 2.83320114213198 |
OPENEYE_Name | 4-[[(3~{a}~{S},4~{S},9~{R},9~{a}~{R})-9-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-1-oxo-3~{a},4,9,9~{a}-tetrahydro-3~{H}-benzo[f]isobenzofuran-4-yl]amino]benzonitrile |
SMILES | C(#N)c1ccc(cc1)NC2c3cc(c(cc3C(C4C2COC4=O)c5cc(c(c(c5)OC)O)OC)OC)OC |
Canonical_SMILES | COc1cc2[C@@H](Nc3ccc(cc3)C#N)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)O |
InChI | 1/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3 |
InChI_3D | 1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1 |
AuxInfo | 1/0/N:28,29,26,27,2,3,4,5,6,7,8,9,1,21,10,11,14,12,13,25,17,18,15,16,22,24,23,19,20,30,31,34,32,37,38,35,36,33/E:(3,4)(5,6)(7,8)(9,10)(23,24)(36,37)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;s1s2d3;d6s7;d8;d9s12;s4d5;s6;d7;s8;s9d17;d15s16;;;s11s12;s13;s20s22;s21s23s24;;;;;t1;s14s23;d20;s20s21;s19;s15s26;s16s27;s17s28;s18s29;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s34;/rC:2.8331,6.6222,0;3.141,4.9192,0;1.5089,5.5079,0;2.8,3.9736,0;1.1679,4.5623,0;3.3783,-2.7801,0;4.7101,-1.6681,0;.8679,-.4978,0;.8679,1.5135,0;2.4938,5.6815,0;3.7253,-1.8422,0;1.7371,0,0;1.7357,1.0057,0;1.8117,3.7904,0;4.0225,-3.5517,0;5.3543,-2.4397,0;;0,1.0057,0;5.0138,-3.3854,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6037,-.4989,0;2.6012,1.5124,0;3.4722,-.0024,0;3.4726,1.0054,0;4.3141,-5.259,0;6.9822,-3.0312,0;-.8639,-1.5012,0;-1.732,1.0007,0;3.1723,7.5629,0;1.4724,2.8497,0;4.7394,-1.2654,0;5.0234,.501,0;6.1354,-4.7287,0;3.6755,-4.4895,0;6.339,-2.2655,0;-.8653,-.5012,0;-.8675,1.5032,0;3.6331,5.0082,0;1.187,5.8904,0;3.1236,3.5925,0;.6755,4.4755,0;2.8855,-2.865,0;4.8815,-1.1984,0;.8677,-.9978,0;.8679,2.0135,0;4.2281,1.7733,0;4.8644,1.5664,0;2.2821,-.8817,0;2.9227,1.8954,0;3.0398,.2486,0;3.877,.7114,0;4.6989,-4.9397,0;3.9294,-5.5783,0;4.6334,-5.6438,0;6.5994,-3.3528,0;7.3651,-2.7096,0;7.3038,-3.4141,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.9803,2.7614,0;5.9633,-5.1981,0; |
Duplicates | CHEMBL100099;CHEMBL310178_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.sdf |