CHEMBL100175 (191) |
Formula | C30H24F3NO6S |
MW | 583.58 |
InChIKey | KMJOFLMNVQIMCP-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 41 |
Number_Rings | 5 |
Number_Bonds | 69 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 7.45 |
logP | 7.319 |
PSA | 93.45 |
MR | 147.709 |
ABS | 0.17 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -250.72106 |
PM7_Total_Energy_ev | -7538.03332 |
PM7_Electronic_Energy_ev | -69754.88837 |
PM7_Dipole_Debye | 5.51147 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.727 |
PM7_LUMO_Energy_ev | -1.28 |
PM7_COSMO_Area_square_ang | 512 |
PM7_COSMO_Volue_cubic_ang | 646.46 |
PM7_Electron_Affinity_ev | 1.28 |
PM7_Ionization_Energy_ev | 8.727 |
PM7_Energy_Gap_ev | 7.447 |
PM7_Global_Hardness_ev | 3.7235 |
PM7_Global_Softness_ev | 0.26856452262656105 |
PM7_Chemical_Potential_ev | -5.0035 |
PM7_Electronigativity_ev | 5.0035 |
PM7_Back_Donation_Energy_ev | -0.930875 |
PM7_Electrophilicity_ev | 3.361758056935679 |
OPENEYE_Name | [6-(4-methoxyphenyl)-2-(trifluoromethyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] 3,4,5-trimethoxybenzoate |
SMILES | c1cc2n(c1)-c3cc(ccc3SC(=C2OC(=O)c4cc(c(c(c4)OC)OC)OC)c5ccc(cc5)OC)C(F)(F)F |
Canonical_SMILES | COc1ccc(cc1)C1=C(OC(=O)c2cc(OC)c(c(c2)OC)OC)c2cccn2c2c(S1)ccc(c2)C(F)(F)F |
InChI | 1/C30H24F3NO6S/c1-36-20-10-7-17(8-11-20)28-26(40-29(35)18-14-23(37-2)27(39-4)24(15-18)38-3)21-6-5-13-34(21)22-16-19(30(31,32)33)9-12-25(22)41-28/h5-16H,1-4H3 |
InChI_3D | 1S/C30H24F3NO6S/c1-36-20-10-7-17(8-11-20)28-26(40-29(35)18-14-23(37-2)27(39-4)24(15-18)38-3)21-6-5-13-34(21)22-16-19(30(31,32)33)9-12-25(22)41-28/h5-16H,1-4H3 |
AuxInfo | 1/0/N:26,27,28,29,1,8,2,3,4,5,6,7,12,9,10,11,13,14,15,17,22,16,18,19,21,24,20,23,25,30,38,39,40,31,32,33,34,35,36,37,41/E:(2,3)(7,8)(10,11)(14,15)(23,24)(31,32,33)(37,38)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;;;d1;s2d3;d9s10;s4d11;s11;s5d6;s9;d10;d18s19;s7d16;d8;s13;s22d23;s14;;;;;s15;s12s16s22;d25;s17s26;s18s27;s19s28;s20s29;s24s25;s30;s30;s30;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0149,-3.7592,0;-.8675,.4975,0;.8675,.4975,0;-2.4777,-3.4887,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1123,-2.5578,0;2.0597,-2.7602,0;3.83,.9038,0;4.9117,-.4527,0;-.8653,-4.1215,0;1.0509,-4.0252,0;;3.9819,-.0846,0;-1.8542,-4.2706,0;-.5,-3.1906,0;0,2.0104,0;4.6159,1.5305,0;5.6976,.1741,0;5.5537,1.1688,0;-1.1235,-2.4088,0;1.1235,-2.4088,0;0,-1,0;.901,-1.4339,0;3.2,-.7081,0;-.866,3.5104,0;3.532,2.8815,0;7.4111,.4271,0;6.1865,2.7812,0;-2.2195,-5.2014,0;.5,-3.1906,0;3.3491,-1.6969,0;0,3.0104,0;4.4639,2.5189,0;6.6274,-.194,0;6.3355,1.7923,0;2.2692,-.3428,0;-1.2886,-5.5668,0;-3.1504,-4.8361,0;-2.5849,-6.1323,0;-.901,-1.4339,0;2.4058,-4.0709,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9721,-3.5632,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4241,-2.1669,0;2.477,-2.4847,0;3.3643,1.0858,0;4.9855,-.9472,0;-.5536,-4.5124,0;.8752,-4.4933,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.3507,2.4155,0;3.7133,3.3475,0;3.066,3.0628,0;7.7217,.0353,0;7.1005,.819,0;7.8029,.7377,0;5.692,2.7066,0;6.6809,2.8557,0;6.1119,3.2756,0; |
Duplicates | CHEMBL100175 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.sdf |