CompChem-Database: details for selected entry

CHEMBL5193882_m1_p0 (2536436)

FormulaC64H103N5O6
MW1038.55
InChIKeyWEJXFLOYWQERJY-VXRCQLMSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms75
Number_Rings6
Number_Bonds183
Rotat_Bonds38
Unbranched_Chain21
Chiral_Centers6
ONatoms11
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.59
logP15.219
PSA146.89
MR310.727
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-365.2685
PM7_Total_Energy_ev-11958.98003
PM7_Electronic_Energy_ev-174273.88213
PM7_Dipole_Debye5.65962
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.791
PM7_LUMO_Energy_ev0.126
PM7_COSMO_Area_square_ang1047.08
PM7_COSMO_Volue_cubic_ang1424.44
PM7_Electron_Affinity_ev-0.126
PM7_Ionization_Energy_ev8.791
PM7_Energy_Gap_ev8.917
PM7_Global_Hardness_ev4.4585
PM7_Global_Softness_ev0.224290680722216
PM7_Chemical_Potential_ev-4.3325
PM7_Electronigativity_ev4.3325
PM7_Back_Donation_Energy_ev-1.114625
PM7_Electrophilicity_ev2.105030419423573
OPENEYE_Name[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl] 4-[12-[3-[[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxycarbonylamino]propylamino]dodecylamino]butanoate
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCCC)C)C)OC(=O)CCCNCCCCCCCCCCCCNCCCNC(=O)Oc4ccc5c(c4)C6(CCCC(C6CC5)(C(=O)NCCCCC)C)C
Canonical_SMILESCCCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)CCCNCCCCCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCCC)C
InChI1/C64H103N5O6/c1-7-9-19-44-67-58(71)63(5)38-24-36-61(3)53-47-51(32-28-49(53)30-34-55(61)63)74-57(70)27-23-42-65-40-21-17-15-13-11-12-14-16-18-22-41-66-43-26-46-69-60(73)75-52-33-29-50-31-35-56-62(4,54(50)48-52)37-25-39-64(56,6)59(72)68-45-20-10-8-2/h28-29,32-33,47-48,55-56,65-66H,7-27,30-31,34-46H2,1-6H3,(H,67,71)(H,68,72)(H,69,73)/f/h67-69H
InChI_3D1S/C64H103N5O6/c1-7-9-19-44-67-58(71)63(5)38-24-36-61(3)53-47-51(32-28-49(53)30-34-55(61)63)74-57(70)27-23-42-65-40-21-17-15-13-11-12-14-16-18-22-41-66-43-26-46-69-60(73)75-52-33-29-50-31-35-56-62(4,54(50)48-52)37-25-39-64(56,6)59(72)68-45-20-10-8-2/h28-29,32-33,47-48,55-56,65-66H,7-27,30-31,34-46H2,1-6H3,(H,67,71)(H,68,72)(H,69,73)/t55-,56-,61-,62-,63+,64+/m1/s1
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DuplicatesCHEMBL5193882_m1_p0;CHEMBL5222341_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193882_m1_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193882_m1_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193882_m1_p0.sdf