CompChem-Database: details for selected entry

CHEMBL5190734_s0_p0 (2532988)

FormulaC70H114N14O17
MW1423.75
InChIKeyVMBIJYNFORXBAY-ZGIBIKKBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms215
Number_Heavy_Atoms101
Number_Rings6
Number_Bonds220
Rotat_Bonds55
Unbranched_Chain13
Chiral_Centers13
ONatoms31
HB_Donor11
HB_Acceptor17
OpenEye_HB_Donors13
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP0.28
logP4.0104
PSA448.96
MR390.735
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-841.36722
PM7_Total_Energy_ev-17772.03206
PM7_Electronic_Energy_ev-286988.79023
PM7_Dipole_Debye11.20623
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.172
PM7_LUMO_Energy_ev0.603
PM7_COSMO_Area_square_ang1359.55
PM7_COSMO_Volue_cubic_ang1806.6
PM7_Electron_Affinity_ev-0.603
PM7_Ionization_Energy_ev9.172
PM7_Energy_Gap_ev9.775
PM7_Global_Hardness_ev4.8875
PM7_Global_Softness_ev0.20460358056265984
PM7_Chemical_Potential_ev-4.2845
PM7_Electronigativity_ev4.2845
PM7_Back_Donation_Energy_ev-1.221875
PM7_Electrophilicity_ev1.8779478516624042
OPENEYE_Name(4~{S})-4-[[(2~{S})-6-amino-2-[[2-(tetradecanoylamino)acetyl]amino]hexanoyl]amino]-5-[[(1~{S})-2-[(1~{R},2~{R})-2-[(2~{S})-2-[[(1~{S})-2-[(2~{S})-2-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]-1-methyl-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILESC(=O)(C1CCCC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N6CCCC6C(=O)N)CO)C)C)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)CCCCCCCCCCCCC
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)CO)C)C)C)CCC(=O)O)NC(=O)CNC(=O)CCCCCCCCCCCCC
InChI1/C70H114N14O17/c1-5-6-7-8-9-10-11-12-13-14-15-32-56(86)73-41-57(87)77-48(26-16-17-35-71)63(94)78-49(33-34-58(88)89)62(93)74-43(2)59(90)46-24-18-25-47(46)67(98)81-37-20-28-52(81)65(96)76-45(4)66(97)83-39-22-30-54(83)70(101)82-38-21-29-53(82)64(95)75-44(3)61(92)79-50(42-85)68(99)84-40-23-31-55(84)69(100)80-36-19-27-51(80)60(72)91/h43-55,85H,5-42,71H2,1-4H3,(H2,72,91)(H,73,86)(H,74,93)(H,75,95)(H,76,96)(H,77,87)(H,78,94)(H,79,92)(H,88,89)/f/h73-79,88H,72H2
InChI_3D1S/C70H114N14O17/c1-5-6-7-8-9-10-11-12-13-14-15-32-56(86)73-41-57(87)77-48(26-16-17-35-71)63(94)78-49(33-34-58(88)89)62(93)74-43(2)59(90)46-24-18-25-47(46)67(98)81-37-20-28-52(81)65(96)76-45(4)66(97)83-39-22-30-54(83)70(101)82-38-21-29-53(82)64(95)75-44(3)61(92)79-50(42-85)68(99)84-40-23-31-55(84)69(100)80-36-19-27-51(80)60(72)91/h43-55,85H,5-42,71H2,1-4H3,(H2,72,91)(H,73,86)(H,74,93)(H,75,95)(H,76,96)(H,77,87)(H,78,94)(H,79,92)(H,88,89)/t43-,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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DuplicatesCHEMBL5190734_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190734_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190734_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190734_s0_p0.sdf