CompChem-Database: details for selected entry

CHEMBL5185395_m2_p0 (2527178)

FormulaC72H116N14O14
MW1401.79
InChIKeyFSOLJAZMQUZHLR-JPDZIVDDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms216
Number_Heavy_Atoms100
Number_Rings10
Number_Bonds225
Rotat_Bonds39
Unbranched_Chain6
Chiral_Centers22
ONatoms28
HB_Donor8
HB_Acceptor12
OpenEye_HB_Donors14
OpenEye_HB_Acceptors18
Lipinski_HB_Donors8
Lipinski_HB_Acceptors28
Lipinski_Violations4
XLogP30
XLogP5.3
logP9.1592
PSA433.54
MR370.04
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-629.0223
PM7_Total_Energy_ev-17153.91557
PM7_Electronic_Energy_ev-330476.40179
PM7_Dipole_Debye14.51266
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.633
PM7_LUMO_Energy_ev-0.251
PM7_COSMO_Area_square_ang1077.03
PM7_COSMO_Volue_cubic_ang1845.29
PM7_Electron_Affinity_ev0.251
PM7_Ionization_Energy_ev9.633
PM7_Energy_Gap_ev9.382
PM7_Global_Hardness_ev4.691
PM7_Global_Softness_ev0.2131741632914091
PM7_Chemical_Potential_ev-4.942
PM7_Electronigativity_ev4.942
PM7_Back_Donation_Energy_ev-1.17275
PM7_Electrophilicity_ev2.603215092730761
OPENEYE_Name[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-7,12-bis[(2-aminoacetyl)oxy]-10,13-dimethyl-17-[(1~{R})-1-methyl-4-oxo-4-[[1-[6-[4-[[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-tris[(2-aminoacetyl)oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]triazol-1-yl]hexyl]triazol-4-yl]methylamino]butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
SMILESc1c(nnn1CCCCCCn2cc(nn2)CNC(=O)CCC(C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)OC(=O)CN)C)OC(=O)CN)OC(=O)CN)C)C)CNC(=O)CCC(C7CCC8C7(C(CC9C8C(CC1C9(CCC(C1)OC(=O)CN)C)OC(=O)CN)OC(=O)CN)C)C
Canonical_SMILESNCC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)[C@@H](CCC(=O)NCc1nnn(c1)CCCCCCn1nnc(c1)CNC(=O)CC[C@H]([C@H]1CC[C@@H]3[C@]1(C)[C@@H](OC(=O)CN)C[C@H]1[C@H]3[C@H](OC(=O)CN)C[C@H]3[C@]1(C)CC[C@H](C3)OC(=O)CN)C)C)[C@H](OC(=O)CN)C[C@H]1[C@]2(C)CC[C@H](C1)OC(=O)CN
InChI1/C72H116N14O14/c1-41(49-13-15-51-67-53(29-57(71(49,51)5)99-65(93)35-77)69(3)21-19-47(95-61(89)31-73)25-43(69)27-55(67)97-63(91)33-75)11-17-59(87)79-37-45-39-85(83-81-45)23-9-7-8-10-24-86-40-46(82-84-86)38-80-60(88)18-12-42(2)50-14-16-52-68-54(30-58(72(50,52)6)100-66(94)36-78)70(4)22-20-48(96-62(90)32-74)26-44(70)28-56(68)98-64(92)34-76/h39-44,47-58,67-68H,7-38,73-78H2,1-6H3,(H,79,87)(H,80,88)/f/h79-80H
InChI_3D1S/C72H116N14O14/c1-41(49-13-15-51-67-53(29-57(71(49,51)5)99-65(93)35-77)69(3)21-19-47(95-61(89)31-73)25-43(69)27-55(67)97-63(91)33-75)11-17-59(87)79-37-45-39-85(83-81-45)23-9-7-8-10-24-86-40-46(82-84-86)38-80-60(88)18-12-42(2)50-14-16-52-68-54(30-58(72(50,52)6)100-66(94)36-78)70(4)22-20-48(96-62(90)32-74)26-44(70)28-56(68)98-64(92)34-76/h39-44,47-58,67-68H,7-38,73-78H2,1-6H3,(H,79,87)(H,80,88)/t41-,42-,43+,44+,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57+,58+,67+,68+,69+,70+,71-,72-/m1/s1
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DuplicatesCHEMBL5185395_m2_p0;CHEMBL5221907_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185395_m2_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185395_m2_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185395_m2_p0.sdf