CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182117_s0 (97377)

Formula C₂₆H₄₀O₈

MW 480.6

InChIKey YGCYRQKJYWQXHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.8452

PSA 125.68

MR 125.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.17699

PM7_Total_Energy_ev -6095.27241

PM7_Electronic_Energy_ev -60525.41106

PM7_Dipole_Debye 4.29579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 471.07

PM7_COSMO_Volue_cubic_ang 596.38

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.7322858663609564

OPENEYE_Name 4-[2-[(1~{R},4~{a}~{S},5~{R},8~{a}~{R})-5,8~{a}-dimethyl-2-methylene-5-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@]2(C)CCC[C@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3

InChI_3D 1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18+,19-,20+,21+,22+,24+,25+,26-/m1/s1

AuxInfo 1/0/N:5,22,21,9,7,23,24,8,1,11,10,6,25,26,4,2,12,17,13,15,14,16,3,18,20,19,33,31,30,32,27,28,34,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s9;s4;s8;;s14;s14;s15;s16;s10s12s13;s11s13;s19;s20;s2;s12s23;s17;s20;d3;s3s6;s17s18;s14;s15;s16;s25;s18s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;/rC:4.0408,12.5819,0;4.5971,11.7491,0;5.5588,12.023,0;2.4396,8.7341,0;2.4463,10.4841,0;4.659,13.3699,0;1.5675,8.2334,0;1.5592,7.2278,0;4.1679,5.7196,0;4.1688,6.7244,0;3.2951,5.2199,0;3.3035,8.2293,0;2.4317,6.728,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3046,7.2276,0;2.4232,5.7252,0;2.4392,7.7288,0;.7017,6.0398,0;4.2521,10.8105,0;3.9072,9.8719,0;-1.4725,3.1448,0;1.8182,4.0831,0;6.3438,11.4035,0;5.6016,13.0224,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.5411,12.6009,0;2.8803,10.7324,0;2.0143,10.7357,0;4.8797,13.8185,0;4.2357,13.636,0;1.3985,8.7039,0;1.0745,8.1496,0;1.0672,7.3168,0;1.388,6.7581,0;4.3376,5.2493,0;4.6604,5.8055,0;4.661,6.6367,0;4.3411,7.1938,0;2.9728,4.8377,0;3.6153,4.836,0;3.7958,8.142,0;2.8632,6.4754,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6897,8.1615,0;2.1886,7.2961,0;2.0065,7.9793,0;.7916,6.5317,0;.6118,5.548,0;.2099,6.1297,0;3.7828,10.983,0;4.7214,10.638,0;4.3765,9.6994,0;3.4379,10.0444,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.349,4.256,0;2.2874,3.9103,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182117_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182117_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182117_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182117_s0.sdf

Formula	C₂₆H₄₀O₈
MW	480.6
InChIKey	YGCYRQKJYWQXHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.8452
PSA	125.68
MR	125.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.17699
PM7_Total_Energy_ev	-6095.27241
PM7_Electronic_Energy_ev	-60525.41106
PM7_Dipole_Debye	4.29579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	471.07
PM7_COSMO_Volue_cubic_ang	596.38
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.7322858663609564
OPENEYE_Name	4-[2-[(1~{R},4~{a}~{S},5~{R},8~{a}~{R})-5,8~{a}-dimethyl-2-methylene-5-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@]2(C)CCC[C@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3
InChI_3D	1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18+,19-,20+,21+,22+,24+,25+,26-/m1/s1
AuxInfo	1/0/N:5,22,21,9,7,23,24,8,1,11,10,6,25,26,4,2,12,17,13,15,14,16,3,18,20,19,33,31,30,32,27,28,34,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s9;s4;s8;;s14;s14;s15;s16;s10s12s13;s11s13;s19;s20;s2;s12s23;s17;s20;d3;s3s6;s17s18;s14;s15;s16;s25;s18s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;/rC:4.0408,12.5819,0;4.5971,11.7491,0;5.5588,12.023,0;2.4396,8.7341,0;2.4463,10.4841,0;4.659,13.3699,0;1.5675,8.2334,0;1.5592,7.2278,0;4.1679,5.7196,0;4.1688,6.7244,0;3.2951,5.2199,0;3.3035,8.2293,0;2.4317,6.728,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3046,7.2276,0;2.4232,5.7252,0;2.4392,7.7288,0;.7017,6.0398,0;4.2521,10.8105,0;3.9072,9.8719,0;-1.4725,3.1448,0;1.8182,4.0831,0;6.3438,11.4035,0;5.6016,13.0224,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.5411,12.6009,0;2.8803,10.7324,0;2.0143,10.7357,0;4.8797,13.8185,0;4.2357,13.636,0;1.3985,8.7039,0;1.0745,8.1496,0;1.0672,7.3168,0;1.388,6.7581,0;4.3376,5.2493,0;4.6604,5.8055,0;4.661,6.6367,0;4.3411,7.1938,0;2.9728,4.8377,0;3.6153,4.836,0;3.7958,8.142,0;2.8632,6.4754,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6897,8.1615,0;2.1886,7.2961,0;2.0065,7.9793,0;.7916,6.5317,0;.6118,5.548,0;.2099,6.1297,0;3.7828,10.983,0;4.7214,10.638,0;4.3765,9.6994,0;3.4379,10.0444,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.349,4.256,0;2.2874,3.9103,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182117_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182117_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182117_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182117_s0.sdf