CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI716 (174)

Formula C₂₆H₃₆O₁₃

MW 556.56

InChIKey LMOCIFYNGJTLCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 1.5517

PSA 159.19

MR 129.96

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.84131

PM7_Total_Energy_ev -7519.90703

PM7_Electronic_Energy_ev -76254.02221

PM7_Dipole_Debye 2.50035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev 0.56

PM7_COSMO_Area_square_ang 505.07

PM7_COSMO_Volue_cubic_ang 664.86

PM7_Electron_Affinity_ev -0.56

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 9.865

PM7_Global_Hardness_ev 4.9325

PM7_Global_Softness_ev 0.20273694880892043

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.233125

PM7_Electrophilicity_ev 1.9380391535732386

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{S},7~{a}~{R})-4-(acetoxymethyl)-7-methyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate

SMILES C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)COC(=O)C

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

InChI 1/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3

InChI_3D 1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1

AuxInfo 1/0/N:24,22,23,20,19,21,9,8,25,1,26,12,6,7,4,3,5,2,10,16,11,14,13,15,17,18,30,31,28,27,29,37,38,32,35,34,36,33,39/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s8;s2s8;s10;s9s11;;s13;s13;s14;s11;s15;s3;s4;s5;s6;s7;s12;s2;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s3s13;s4s14;s5s15;s6s25;s7s26;s17s18;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;.868,-.4979,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;.0006,-2.9974,0;2.3418,7.3237,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;0,-3.9974,0;2.6764,8.2661,0;1.9822,2.9156,0;.8674,-1.4979,0;1.0237,6.2,0;-3.328,5.9327,0;-.2526,7.5038,0;-3.515,2.4778,0;-.8652,-2.4969,0;2.9906,6.5628,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;.8669,-2.4979,0;1.3584,7.1424,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;-4.7386,5.3048,0;-4.5601,4.3209,0;-5.1413,4.7236,0;-1.5042,8.4079,0;-2.2652,7.7591,0;-2.2091,8.464,0;-3.6765,.9423,0;-2.7351,.6049,0;-3.3745,.3029,0;-.5,-3.9971,0;.5,-3.9977,0;-.0003,-4.4974,0;3.1476,8.0988,0;2.2053,8.4334,0;2.8438,8.7372,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;.3674,-1.4976,0;1.3674,-1.4982,0;1.4949,6.0327,0;.5526,6.3673,0;

Duplicates ChEBI716;ChEBI2327

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI716.sdf

Formula	C₂₆H₃₆O₁₃
MW	556.56
InChIKey	LMOCIFYNGJTLCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	1.5517
PSA	159.19
MR	129.96
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.84131
PM7_Total_Energy_ev	-7519.90703
PM7_Electronic_Energy_ev	-76254.02221
PM7_Dipole_Debye	2.50035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	0.56
PM7_COSMO_Area_square_ang	505.07
PM7_COSMO_Volue_cubic_ang	664.86
PM7_Electron_Affinity_ev	-0.56
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	9.865
PM7_Global_Hardness_ev	4.9325
PM7_Global_Softness_ev	0.20273694880892043
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.233125
PM7_Electrophilicity_ev	1.9380391535732386
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{S},7~{a}~{R})-4-(acetoxymethyl)-7-methyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)COC(=O)C
Canonical_SMILES	CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3
InChI_3D	1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1
AuxInfo	1/0/N:24,22,23,20,19,21,9,8,25,1,26,12,6,7,4,3,5,2,10,16,11,14,13,15,17,18,30,31,28,27,29,37,38,32,35,34,36,33,39/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s8;s2s8;s10;s9s11;;s13;s13;s14;s11;s15;s3;s4;s5;s6;s7;s12;s2;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s3s13;s4s14;s5s15;s6s25;s7s26;s17s18;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;.868,-.4979,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;.0006,-2.9974,0;2.3418,7.3237,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;0,-3.9974,0;2.6764,8.2661,0;1.9822,2.9156,0;.8674,-1.4979,0;1.0237,6.2,0;-3.328,5.9327,0;-.2526,7.5038,0;-3.515,2.4778,0;-.8652,-2.4969,0;2.9906,6.5628,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;.8669,-2.4979,0;1.3584,7.1424,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;-4.7386,5.3048,0;-4.5601,4.3209,0;-5.1413,4.7236,0;-1.5042,8.4079,0;-2.2652,7.7591,0;-2.2091,8.464,0;-3.6765,.9423,0;-2.7351,.6049,0;-3.3745,.3029,0;-.5,-3.9971,0;.5,-3.9977,0;-.0003,-4.4974,0;3.1476,8.0988,0;2.2053,8.4334,0;2.8438,8.7372,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;.3674,-1.4976,0;1.3674,-1.4982,0;1.4949,6.0327,0;.5526,6.3673,0;
Duplicates	ChEBI716;ChEBI2327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI716.sdf