CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182424_s0 (97542)

Formula C₂₇H₄₂O₁₀

MW 526.62

InChIKey DCZPAFXGNAJXHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.56

logP 3.2934

PSA 134.66

MR 134.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.64185

PM7_Total_Energy_ev -6838.45515

PM7_Electronic_Energy_ev -68766.95136

PM7_Dipole_Debye 3.97652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 529.66

PM7_COSMO_Volue_cubic_ang 668.1

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 9.818

PM7_Global_Hardness_ev 4.909

PM7_Global_Softness_ev 0.20370747606437156

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.22725

PM7_Electrophilicity_ev 1.9052378284783051

OPENEYE_Name [(1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

SMILES C1=C(C2CC(C(C2C(O1)OC(=O)CC(C)C)(COC(=O)CC(C)C)O)OC(=O)C)COC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)OCC1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)CC(C)C)OC(=O)C)OC(=O)CC(C)C)C

InChI 1/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3

InChI_3D 1S/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3/t20-,21+,25-,26-,27-/m1/s1

AuxInfo 1/0/N:16,17,18,19,14,15,13,22,23,21,7,20,1,24,26,27,25,3,2,8,10,5,6,4,9,11,12,28,30,31,29,33,36,32,37,34,35/E:(1,2)(3,4)(5,6)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2s7;s8;s7;s9;s9s10;s3;;;;;;;s2;s4;s5;s6;s12;s14s15s21;s16s17s22;s18s19s23;d3;d4;d5;d6;s1s11;s12;s3s10;s4s11;s5s20;s6s24;s1;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;/rC:;.868,-.4979,0;5.5373,1.3643,0;-.7607,2.1029,0;.0006,-2.9974,0;2.1634,4.6381,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,1.5137,0;2.6938,1.3168,0;6.2804,2.0335,0;-1.2845,4.2768,0;-2.6936,4.3973,0;-1.0006,-4.9968,0;-.0011,-5.9974,0;.4365,6.0586,0;.9434,7.3789,0;.8674,-1.4979,0;-1.405,2.8677,0;0,-3.9974,0;1.7567,5.5517,0;1.9822,2.9156,0;-2.0493,3.6325,0;-.0006,-4.9974,0;1.35,6.4653,0;5.7453,.3862,0;-1.1009,1.1626,0;-.8652,-2.4969,0;3.1579,4.5335,0;0,1.0058,0;3.5598,1.8168,0;4.5862,1.6733,0;.2237,2.2785,0;.8669,-2.4979,0;1.5755,3.8291,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.6574,.1676,0;1.1901,1.8961,0;5.9458,2.4051,0;6.615,1.662,0;6.6519,2.3681,0;-1.6066,4.6592,0;-.9624,3.8944,0;-.9021,4.5989,0;-3.076,4.0752,0;-2.3112,4.7195,0;-3.0157,4.7797,0;-1.0003,-4.4968,0;-1.0008,-5.4968,0;-1.5006,-4.9966,0;-.5011,-5.9971,0;.4989,-5.9977,0;-.0014,-6.4974,0;.6398,5.6018,0;.2331,6.5154,0;-.0203,5.8553,0;.4866,7.1755,0;1.4002,7.5822,0;.7401,7.8357,0;.3674,-1.4976,0;1.3674,-1.4982,0;-1.7874,2.5456,0;-1.0226,3.1899,0;-.5,-3.9971,0;.5,-3.9977,0;1.2999,5.3484,0;2.2135,5.755,0;2.4389,3.1189,0;1.5254,2.7122,0;-2.4317,3.3104,0;.4994,-4.9977,0;1.8068,6.6686,0;3.5598,2.3168,0;

Duplicates ChEBI182424_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182424_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182424_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182424_s0.sdf

Formula	C₂₇H₄₂O₁₀
MW	526.62
InChIKey	DCZPAFXGNAJXHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.56
logP	3.2934
PSA	134.66
MR	134.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.64185
PM7_Total_Energy_ev	-6838.45515
PM7_Electronic_Energy_ev	-68766.95136
PM7_Dipole_Debye	3.97652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	529.66
PM7_COSMO_Volue_cubic_ang	668.1
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	9.818
PM7_Global_Hardness_ev	4.909
PM7_Global_Softness_ev	0.20370747606437156
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.22725
PM7_Electrophilicity_ev	1.9052378284783051
OPENEYE_Name	[(1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILES	C1=C(C2CC(C(C2C(O1)OC(=O)CC(C)C)(COC(=O)CC(C)C)O)OC(=O)C)COC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)OCC1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)CC(C)C)OC(=O)C)OC(=O)CC(C)C)C
InChI	1/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3
InChI_3D	1S/C27H42O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h13,15-17,20-21,25-26,32H,8-12,14H2,1-7H3/t20-,21+,25-,26-,27-/m1/s1
AuxInfo	1/0/N:16,17,18,19,14,15,13,22,23,21,7,20,1,24,26,27,25,3,2,8,10,5,6,4,9,11,12,28,30,31,29,33,36,32,37,34,35/E:(1,2)(3,4)(5,6)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2s7;s8;s7;s9;s9s10;s3;;;;;;;s2;s4;s5;s6;s12;s14s15s21;s16s17s22;s18s19s23;d3;d4;d5;d6;s1s11;s12;s3s10;s4s11;s5s20;s6s24;s1;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;/rC:;.868,-.4979,0;5.5373,1.3643,0;-.7607,2.1029,0;.0006,-2.9974,0;2.1634,4.6381,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,1.5137,0;2.6938,1.3168,0;6.2804,2.0335,0;-1.2845,4.2768,0;-2.6936,4.3973,0;-1.0006,-4.9968,0;-.0011,-5.9974,0;.4365,6.0586,0;.9434,7.3789,0;.8674,-1.4979,0;-1.405,2.8677,0;0,-3.9974,0;1.7567,5.5517,0;1.9822,2.9156,0;-2.0493,3.6325,0;-.0006,-4.9974,0;1.35,6.4653,0;5.7453,.3862,0;-1.1009,1.1626,0;-.8652,-2.4969,0;3.1579,4.5335,0;0,1.0058,0;3.5598,1.8168,0;4.5862,1.6733,0;.2237,2.2785,0;.8669,-2.4979,0;1.5755,3.8291,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.6574,.1676,0;1.1901,1.8961,0;5.9458,2.4051,0;6.615,1.662,0;6.6519,2.3681,0;-1.6066,4.6592,0;-.9624,3.8944,0;-.9021,4.5989,0;-3.076,4.0752,0;-2.3112,4.7195,0;-3.0157,4.7797,0;-1.0003,-4.4968,0;-1.0008,-5.4968,0;-1.5006,-4.9966,0;-.5011,-5.9971,0;.4989,-5.9977,0;-.0014,-6.4974,0;.6398,5.6018,0;.2331,6.5154,0;-.0203,5.8553,0;.4866,7.1755,0;1.4002,7.5822,0;.7401,7.8357,0;.3674,-1.4976,0;1.3674,-1.4982,0;-1.7874,2.5456,0;-1.0226,3.1899,0;-.5,-3.9971,0;.5,-3.9977,0;1.2999,5.3484,0;2.2135,5.755,0;2.4389,3.1189,0;1.5254,2.7122,0;-2.4317,3.3104,0;.4994,-4.9977,0;1.8068,6.6686,0;3.5598,2.3168,0;
Duplicates	ChEBI182424_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182424_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182424_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182424_s0.sdf