CompChem-Database: details for selected entry

CHEMBL5193192_p0 (2535666)

FormulaC64H106N16O15
MW1339.64
InChIKeyQGWZEOPVXJWSLE-MALXCWHKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms201
Number_Heavy_Atoms95
Number_Rings3
Number_Bonds203
Rotat_Bonds55
Unbranched_Chain5
Chiral_Centers14
ONatoms31
HB_Donor17
HB_Acceptor15
OpenEye_HB_Donors20
OpenEye_HB_Acceptors17
Lipinski_HB_Donors17
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-0.15
logP4.2729
PSA491.79
MR356.621
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-733.76421
PM7_Total_Energy_ev-16708.21358
PM7_Electronic_Energy_ev-258683.54748
PM7_Dipole_Debye5.00831
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.402
PM7_LUMO_Energy_ev-0.06
PM7_COSMO_Area_square_ang1248.29
PM7_COSMO_Volue_cubic_ang1738.5
PM7_Electron_Affinity_ev0.06
PM7_Ionization_Energy_ev8.402
PM7_Energy_Gap_ev8.342
PM7_Global_Hardness_ev4.171
PM7_Global_Softness_ev0.2397506593143131
PM7_Chemical_Potential_ev-4.231
PM7_Electronigativity_ev4.231
PM7_Back_Donation_Energy_ev-1.04275
PM7_Electrophilicity_ev2.1459315511867656
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[(2-aminoacetyl)amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)O)C)C(C)CC)C)CCCCN)CC(C)C)C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)CN
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)[C@H](CC)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CN)CC(C)C)C)CCCCN)C)CC(C)C
InChI1/C64H106N16O15/c1-12-35(6)51(63(93)80-27-19-24-49(80)61(91)72-39(10)64(94)95)79-55(85)38(9)69-56(86)44(22-15-17-25-65)74-60(90)47(29-34(4)5)75-54(84)37(8)71-59(89)48(30-41-32-68-43-21-14-13-20-42(41)43)76-57(87)45(23-16-18-26-66)73-53(83)36(7)70-58(88)46(28-33(2)3)77-62(92)52(40(11)81)78-50(82)31-67/h13-14,20-21,32-40,44-49,51-52,68,81H,12,15-19,22-31,65-67H2,1-11H3,(H,69,86)(H,70,88)(H,71,89)(H,72,91)(H,73,83)(H,74,90)(H,75,84)(H,76,87)(H,77,92)(H,78,82)(H,79,85)(H,94,95)/f/h69-79,94H
InChI_3D1S/C64H106N16O15/c1-12-35(6)51(63(93)80-27-19-24-49(80)61(91)72-39(10)64(94)95)79-55(85)38(9)69-56(86)44(22-15-17-25-65)74-60(90)47(29-34(4)5)75-54(84)37(8)71-59(89)48(30-41-32-68-43-21-14-13-20-42(41)43)76-57(87)45(23-16-18-26-66)73-53(83)36(7)70-58(88)46(28-33(2)3)77-62(92)52(40(11)81)78-50(82)31-67/h13-14,20-21,32-40,44-49,51-52,68,81H,12,15-19,22-31,65-67H2,1-11H3,(H,69,86)(H,70,88)(H,71,89)(H,72,91)(H,73,83)(H,74,90)(H,75,84)(H,76,87)(H,77,92)(H,78,82)(H,79,85)(H,94,95)/t35-,36-,37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,51-,52-/m0/s1
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DuplicatesCHEMBL5193192_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193192_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193192_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193192_p0.sdf