CompChem-Database: details for selected entry

ChEBI37738_s0_p0 (12146)

FormulaC86H143N7O21P2
MW1673.06
InChIKeySULOOAFLXMQJSF-JJNWLINZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms259
Number_Heavy_Atoms116
Number_Rings1
Number_Bonds259
Rotat_Bonds71
Unbranched_Chain5
Chiral_Centers11
ONatoms28
HB_Donor13
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors15
Lipinski_HB_Donors13
Lipinski_HB_Acceptors28
Lipinski_Violations4
XLogP30
XLogP5.84
logP17.4325
PSA456.05
MR459.848
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1146.42084
PM7_Total_Energy_ev-20358.68573
PM7_Electronic_Energy_ev-405858.06432
PM7_Dipole_Debye6.67863
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.951
PM7_LUMO_Energy_ev-1.646
PM7_COSMO_Area_square_ang1345.16
PM7_COSMO_Volue_cubic_ang2243.65
PM7_Electron_Affinity_ev1.646
PM7_Ionization_Energy_ev8.951
PM7_Energy_Gap_ev7.305
PM7_Global_Hardness_ev3.6525
PM7_Global_Softness_ev0.2737850787132101
PM7_Chemical_Potential_ev-5.2985
PM7_Electronigativity_ev5.2985
PM7_Back_Donation_Energy_ev-0.913125
PM7_Electrophilicity_ev3.84313514715948
OPENEYE_Name(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxy-phosphoryl]oxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(1~{S})-5-amino-1-[[(1~{R})-2-[[(1~{R})-1-carboxyethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pentyl]amino]-5-oxo-pentanoic acid
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)C)CCCCN)C)C)NC(=O)C)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O[P@@](=O)(O[P@](=O)(OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)O)O)C)C
InChI1/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/f/h88-93,102,104,106,108H
InChI_3D1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1
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DuplicatesChEBI37738_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37738_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37738_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37738_s0_p0.sdf