CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182141 (97387)

Formula C₄₂H₅₄O₂₂

MW 910.88

InChIKey ALDOLERJIYTYDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 64

Number_Rings 5

Number_Bonds 122

Rotat_Bonds 28

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 22

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.39

logP -1.9577

PSA 322.42

MR 210.845

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -865.64805

PM7_Total_Energy_ev -12382.7927

PM7_Electronic_Energy_ev -161207.87672

PM7_Dipole_Debye 3.04229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 717.45

PM7_COSMO_Volue_cubic_ang 1057.9

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 2.4130369747435756

OPENEYE_Name methyl (4~{S},5~{E},6~{S})-5-ethylidene-4-[2-[2-[4-[2-[(2~{S},3~{E},4~{S})-3-ethylidene-5-methoxycarbonyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-2-oxo-ethyl]-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylate

SMILES c1cc(ccc1CCOC(=O)CC2C(=COC(C2=CC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OCCc2ccc(cc2)OC(=O)C[C@H]2/C(=CC)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H54O22/c1-5-21-23(25(37(53)55-3)17-58-39(21)63-41-35(51)33(49)31(47)27(15-43)61-41)13-29(45)57-12-11-19-7-9-20(10-8-19)60-30(46)14-24-22(6-2)40(59-18-26(24)38(54)56-4)64-42-36(52)34(50)32(48)28(16-44)62-42/h5-10,17-18,23-24,27-28,31-36,39-44,47-52H,11-16H2,1-4H3

InChI_3D 1S/C42H54O22/c1-5-21-23(25(37(53)55-3)17-58-39(21)63-41-35(51)33(49)31(47)27(15-43)61-41)13-29(45)57-12-11-19-7-9-20(10-8-19)60-30(46)14-24-22(6-2)40(59-18-26(24)38(54)56-4)64-42-36(52)34(50)32(48)28(16-44)62-42/h5-10,17-18,23-24,27-28,31-36,39-44,47-52H,11-16H2,1-4H3/b21-5+,22-6+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1

AuxInfo 1/0/N:34,33,36,35,14,13,1,2,3,4,37,42,39,38,41,40,8,7,5,6,12,11,20,19,10,9,30,29,18,17,26,25,24,23,28,27,16,15,22,21,32,31,58,57,46,45,54,53,52,51,56,55,44,43,61,60,62,48,47,59,50,49,64,63/E:(7,8)(9,10)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;;;w11;w12;s9;s10;;;s9s11;s10s12;s11;s12;;;s23;s24;s23;s24;s25;s26;s27;s28;s13;s14;;;s5;s17s19;s18s20;s29;s30;s37;d15;d16;d17;d18;s7s21;s8s22;s29s31;s30s32;s23;s24;s25;s26;s27;s28;s40;s41;s6s17;s15s35;s16s36;s18s42;s21s31;s22s32;s1;s2;s3;s4;s7;s8;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s51;s52;s53;s54;s55;s56;s57;s58;/rC:3.2174,-3.8442,0;4.5475,-2.7302,0;2.572,-3.0735,0;3.9022,-1.9596,0;4.2019,-3.6686,0;2.9111,-2.1273,0;-.8675,1.5027,0;9.2646,-8.8319,0;-.8675,.4975,0;9.2646,-7.8267,0;.8675,.4975,0;7.5296,-7.8267,0;1.7328,-.0038,0;6.6643,-7.3255,0;-1.7328,-.0038,0;10.1299,-7.3255,0;1.2841,-1.5333,0;7.113,-5.7959,0;;8.3971,-7.3292,0;.8675,1.5027,0;7.5296,-8.8319,0;2.6857,5.5858,0;5.7114,-12.9151,0;3.5532,5.0883,0;4.8439,-12.4176,0;1.8182,5.0883,0;6.5789,-12.4176,0;3.5532,4.0831,0;4.8439,-11.4124,0;1.8182,4.0831,0;6.5789,-11.4124,0;2.5995,.495,0;5.7975,-7.8242,0;-2.5966,-1.505,0;11.8619,-7.323,0;4.8439,-4.4353,0;.642,-.7667,0;7.755,-6.5626,0;4.1582,2.441,0;4.2389,-9.7703,0;5.486,-5.2019,0;-2.5995,.495,0;10.1284,-6.3255,0;.9412,-2.4727,0;7.4559,-4.8565,0;0,2.0104,0;8.3971,-9.3396,0;2.6857,3.5754,0;5.7114,-10.9047,0;1.5621,6.9275,0;6.835,-14.2567,0;4.1486,6.734,0;4.2485,-14.0632,0;.0945,4.7861,0;8.3026,-12.1154,0;4.5039,1.5027,0;3.8932,-8.8319,0;2.2691,-1.3606,0;-1.7313,-1.0038,0;10.9966,-7.8242,0;6.128,-5.9686,0;1.2132,2.441,0;7.1839,-9.7703,0;3.0466,-4.3141,0;5.0402,-2.6446,0;2.0798,-3.1613,0;4.075,-1.4904,0;-1.3012,1.7514,0;9.6983,-9.0807,0;1.7321,-.5038,0;6.665,-6.8255,0;-.321,-.3833,0;8.7181,-6.9459,0;1.3597,1.4149,0;7.0374,-8.7442,0;3.0067,5.9692,0;5.3904,-13.2984,0;4.0457,5.002,0;4.3514,-12.3312,0;1.6481,5.5585,0;6.749,-12.8878,0;4.0454,4.1709,0;4.3516,-11.5002,0;1.326,4.1709,0;7.0711,-11.5002,0;2.8489,.0616,0;3.0329,.7444,0;2.3502,.9284,0;6.0469,-8.2576,0;5.5482,-7.3909,0;5.3642,-8.0736,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;12.1126,-7.7556,0;11.6113,-6.8903,0;12.2946,-7.0723,0;5.2273,-4.1143,0;4.4606,-4.7563,0;.2587,-1.0877,0;1.0254,-.4456,0;8.1384,-6.2416,0;7.3717,-6.8836,0;4.6274,2.6139,0;3.689,2.2682,0;3.7697,-9.9431,0;4.708,-9.5974,0;5.8693,-4.8809,0;5.1026,-5.523,0;1.7336,7.3972,0;6.6635,-14.7264,0;4.6408,6.8217,0;3.7563,-14.151,0;-.2265,5.1695,0;8.6236,-12.4987,0;4.9967,1.4178,0;3.4004,-8.7471,0;

Duplicates ChEBI182141

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182141.sdf

Formula	C₄₂H₅₄O₂₂
MW	910.88
InChIKey	ALDOLERJIYTYDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	64
Number_Rings	5
Number_Bonds	122
Rotat_Bonds	28
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	22
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.39
logP	-1.9577
PSA	322.42
MR	210.845
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-865.64805
PM7_Total_Energy_ev	-12382.7927
PM7_Electronic_Energy_ev	-161207.87672
PM7_Dipole_Debye	3.04229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	717.45
PM7_COSMO_Volue_cubic_ang	1057.9
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	2.4130369747435756
OPENEYE_Name	methyl (4~{S},5~{E},6~{S})-5-ethylidene-4-[2-[2-[4-[2-[(2~{S},3~{E},4~{S})-3-ethylidene-5-methoxycarbonyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-2-oxo-ethyl]-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylate
SMILES	c1cc(ccc1CCOC(=O)CC2C(=COC(C2=CC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OCCc2ccc(cc2)OC(=O)C[C@H]2/C(=CC)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H54O22/c1-5-21-23(25(37(53)55-3)17-58-39(21)63-41-35(51)33(49)31(47)27(15-43)61-41)13-29(45)57-12-11-19-7-9-20(10-8-19)60-30(46)14-24-22(6-2)40(59-18-26(24)38(54)56-4)64-42-36(52)34(50)32(48)28(16-44)62-42/h5-10,17-18,23-24,27-28,31-36,39-44,47-52H,11-16H2,1-4H3
InChI_3D	1S/C42H54O22/c1-5-21-23(25(37(53)55-3)17-58-39(21)63-41-35(51)33(49)31(47)27(15-43)61-41)13-29(45)57-12-11-19-7-9-20(10-8-19)60-30(46)14-24-22(6-2)40(59-18-26(24)38(54)56-4)64-42-36(52)34(50)32(48)28(16-44)62-42/h5-10,17-18,23-24,27-28,31-36,39-44,47-52H,11-16H2,1-4H3/b21-5+,22-6+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
AuxInfo	1/0/N:34,33,36,35,14,13,1,2,3,4,37,42,39,38,41,40,8,7,5,6,12,11,20,19,10,9,30,29,18,17,26,25,24,23,28,27,16,15,22,21,32,31,58,57,46,45,54,53,52,51,56,55,44,43,61,60,62,48,47,59,50,49,64,63/E:(7,8)(9,10)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;;;w11;w12;s9;s10;;;s9s11;s10s12;s11;s12;;;s23;s24;s23;s24;s25;s26;s27;s28;s13;s14;;;s5;s17s19;s18s20;s29;s30;s37;d15;d16;d17;d18;s7s21;s8s22;s29s31;s30s32;s23;s24;s25;s26;s27;s28;s40;s41;s6s17;s15s35;s16s36;s18s42;s21s31;s22s32;s1;s2;s3;s4;s7;s8;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s51;s52;s53;s54;s55;s56;s57;s58;/rC:3.2174,-3.8442,0;4.5475,-2.7302,0;2.572,-3.0735,0;3.9022,-1.9596,0;4.2019,-3.6686,0;2.9111,-2.1273,0;-.8675,1.5027,0;9.2646,-8.8319,0;-.8675,.4975,0;9.2646,-7.8267,0;.8675,.4975,0;7.5296,-7.8267,0;1.7328,-.0038,0;6.6643,-7.3255,0;-1.7328,-.0038,0;10.1299,-7.3255,0;1.2841,-1.5333,0;7.113,-5.7959,0;;8.3971,-7.3292,0;.8675,1.5027,0;7.5296,-8.8319,0;2.6857,5.5858,0;5.7114,-12.9151,0;3.5532,5.0883,0;4.8439,-12.4176,0;1.8182,5.0883,0;6.5789,-12.4176,0;3.5532,4.0831,0;4.8439,-11.4124,0;1.8182,4.0831,0;6.5789,-11.4124,0;2.5995,.495,0;5.7975,-7.8242,0;-2.5966,-1.505,0;11.8619,-7.323,0;4.8439,-4.4353,0;.642,-.7667,0;7.755,-6.5626,0;4.1582,2.441,0;4.2389,-9.7703,0;5.486,-5.2019,0;-2.5995,.495,0;10.1284,-6.3255,0;.9412,-2.4727,0;7.4559,-4.8565,0;0,2.0104,0;8.3971,-9.3396,0;2.6857,3.5754,0;5.7114,-10.9047,0;1.5621,6.9275,0;6.835,-14.2567,0;4.1486,6.734,0;4.2485,-14.0632,0;.0945,4.7861,0;8.3026,-12.1154,0;4.5039,1.5027,0;3.8932,-8.8319,0;2.2691,-1.3606,0;-1.7313,-1.0038,0;10.9966,-7.8242,0;6.128,-5.9686,0;1.2132,2.441,0;7.1839,-9.7703,0;3.0466,-4.3141,0;5.0402,-2.6446,0;2.0798,-3.1613,0;4.075,-1.4904,0;-1.3012,1.7514,0;9.6983,-9.0807,0;1.7321,-.5038,0;6.665,-6.8255,0;-.321,-.3833,0;8.7181,-6.9459,0;1.3597,1.4149,0;7.0374,-8.7442,0;3.0067,5.9692,0;5.3904,-13.2984,0;4.0457,5.002,0;4.3514,-12.3312,0;1.6481,5.5585,0;6.749,-12.8878,0;4.0454,4.1709,0;4.3516,-11.5002,0;1.326,4.1709,0;7.0711,-11.5002,0;2.8489,.0616,0;3.0329,.7444,0;2.3502,.9284,0;6.0469,-8.2576,0;5.5482,-7.3909,0;5.3642,-8.0736,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;12.1126,-7.7556,0;11.6113,-6.8903,0;12.2946,-7.0723,0;5.2273,-4.1143,0;4.4606,-4.7563,0;.2587,-1.0877,0;1.0254,-.4456,0;8.1384,-6.2416,0;7.3717,-6.8836,0;4.6274,2.6139,0;3.689,2.2682,0;3.7697,-9.9431,0;4.708,-9.5974,0;5.8693,-4.8809,0;5.1026,-5.523,0;1.7336,7.3972,0;6.6635,-14.7264,0;4.6408,6.8217,0;3.7563,-14.151,0;-.2265,5.1695,0;8.6236,-12.4987,0;4.9967,1.4178,0;3.4004,-8.7471,0;
Duplicates	ChEBI182141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182141.sdf