CompChem-Database: details for selected entry

CHEMBL5199965 (2542960)

FormulaC78H119FN12O34
MW1787.86
InChIKeyIKWVRATZKUBMFQ-VDKAILDHNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms244
Number_Heavy_Atoms125
Number_Rings7
Number_Bonds250
Rotat_Bonds79
Unbranched_Chain10
Chiral_Centers15
ONatoms46
HB_Donor18
HB_Acceptor21
OpenEye_HB_Donors18
OpenEye_HB_Acceptors35
Lipinski_HB_Donors18
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-10.38
logP-3.8662
PSA626.38
MR423.43
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1424.45648
PM7_Total_Energy_ev-23925.12881
PM7_Electronic_Energy_ev-500942.52343
PM7_Dipole_Debye14.67275
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.633
PM7_LUMO_Energy_ev-1.42
PM7_COSMO_Area_square_ang1183.65
PM7_COSMO_Volue_cubic_ang2156.43
PM7_Electron_Affinity_ev1.42
PM7_Ionization_Energy_ev8.633
PM7_Energy_Gap_ev7.213
PM7_Global_Hardness_ev3.6065
PM7_Global_Softness_ev0.2772771384999307
PM7_Chemical_Potential_ev-5.0265
PM7_Electronigativity_ev5.0265
PM7_Back_Donation_Energy_ev-0.901625
PM7_Electrophilicity_ev3.50280081103563
OPENEYE_Name~{N}-[2-[[2-[3-[2-[2-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxo-propoxy]-1,1-bis[[3-[2-[2-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxo-propoxy]methyl]ethyl]amino]-2-oxo-ethyl]-4-[[2-[1-(3-fluoro-4-hydroxy-phenyl)triazol-4-yl]-6-quinolyl]oxy]butanamide
SMILESc1cc(nc2c1cc(cc2)OCCCC(=O)NCC(=O)NC(COCCC(=O)NCCOCCOCCOC3C(C(C(C(O3)CO)O)O)NC(=O)C)(COCCC(=O)NCCOCCOCCOC4C(C(C(C(O4)CO)O)O)NC(=O)C)COCCC(=O)NCCOCCOCCOC5C(C(C(C(O5)CO)O)O)NC(=O)C)c6cn(nn6)c7ccc(c(c7)F)O
Canonical_SMILESOC[C@H]1O[C@@H](OCCOCCOCCNC(=O)CCOC[C@](NC(=O)CNC(=O)CCCOc2ccc3c(c2)ccc(n3)c2nnn(c2)c2ccc(c(c2)F)O)(COCCC(=O)NCCOCCOCCO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O)COCCC(=O)NCCOCCOCCO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI1/C78H119FN12O34/c1-47(95)84-66-72(107)69(104)58(41-92)123-75(66)120-34-31-113-28-25-110-22-15-80-62(100)12-19-116-44-78(45-117-20-13-63(101)81-16-23-111-26-29-114-32-35-121-76-67(85-48(2)96)73(108)70(105)59(42-93)124-76,46-118-21-14-64(102)82-17-24-112-27-30-115-33-36-122-77-68(86-49(3)97)74(109)71(106)60(43-94)125-77)88-65(103)39-83-61(99)5-4-18-119-52-8-10-54-50(37-52)6-9-55(87-54)56-40-91(90-89-56)51-7-11-57(98)53(79)38-51/h6-11,37-38,40,58-60,66-77,92-94,98,104-109H,4-5,12-36,39,41-46H2,1-3H3,(H,80,100)(H,81,101)(H,82,102)(H,83,99)(H,84,95)(H,85,96)(H,86,97)(H,88,103)/f/h80-86,88H
InChI_3D1S/C78H119FN12O34/c1-47(95)84-66-72(107)69(104)58(41-92)123-75(66)120-34-31-113-28-25-110-22-15-80-62(100)12-19-116-44-78(45-117-20-13-63(101)81-16-23-111-26-29-114-32-35-121-76-67(85-48(2)96)73(108)70(105)59(42-93)124-76,46-118-21-14-64(102)82-17-24-112-27-30-115-33-36-122-77-68(86-49(3)97)74(109)71(106)60(43-94)125-77)88-65(103)39-83-61(99)5-4-18-119-52-8-10-54-50(37-52)6-9-55(87-54)56-40-91(90-89-56)51-7-11-57(98)53(79)38-51/h6-11,37-38,40,58-60,66-77,92-94,98,104-109H,4-5,12-36,39,41-46H2,1-3H3,(H,80,100)(H,81,101)(H,82,102)(H,83,99)(H,84,95)(H,85,96)(H,86,97)(H,88,103)/t58-,59-,60-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77-/m1/s1
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DuplicatesCHEMBL5199965
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199965.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199965.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199965.sdf