CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28870 (8460)

Formula C₂₆H₃₆O₈

MW 476.57

InChIKey MTGFYEHKPMOVNE-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 2.9534

PSA 133.52

MR 127.865

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.39401

PM7_Total_Energy_ev -6041.5075

PM7_Electronic_Energy_ev -50806.78706

PM7_Dipole_Debye 4.56579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 515.99

PM7_COSMO_Volue_cubic_ang 587.48

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.9889212854540723

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C

Canonical_SMILES O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI 1/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,5,14,7,6,13,4,3,15,8,9,10,2,1,11,18,17,19,16,12,20,21,27,32,31,33,28,30,34,29/E:(4,5)(31,32)/F:23,24,22,25,26,5,14,7,6,13,4,3,15,8,9,10,2,1,11,18,17,19,16,12,20,21,27,32,31,33,30,28,34,29/E:(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s12;s16;s17;s18;s19;s1s15;s2;s9;s10;s21;s21;d11;d12;s16s20;s12;s17;s18;s19;s11s20;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;s33;/rC:7.8692,7.9816,0;7.2305,8.7511,0;7.5235,7.0433,0;6.538,6.8735,0;4.8611,4.827,0;3.8756,4.6573,0;5.2068,5.7654,0;2.5444,3.5492,0;6.1923,5.9352,0;3.5299,3.7189,0;2.1987,2.6108,0;-1.2132,2.441,0;7.5722,9.691,0;8.5625,9.8631,0;9.2112,9.0953,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.8596,8.1537,0;5.5064,8.4515,0;6.8321,5.1666,0;4.1697,2.9504,0;8.8551,7.1537,0;10.581,7.8388,0;2.8385,1.8422,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;7.8434,6.659,0;6.2181,7.2578,0;5.181,4.4428,0;3.5557,5.0415,0;4.8869,6.1497,0;2.2245,3.9334,0;7.5729,10.191,0;7.0798,9.7781,0;8.9952,10.1137,0;8.3918,10.333,0;9.6431,8.8434,0;9.5328,9.4782,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4208,8.9441,0;5.592,7.9589,0;5.0137,8.3659,0;7.2163,5.4865,0;6.4478,4.8467,0;7.1519,4.7823,0;3.7854,2.6305,0;4.4895,2.5661,0;4.5539,3.2702,0;8.3551,7.1559,0;9.3551,7.1515,0;8.8529,6.6537,0;10.491,7.3469,0;10.671,8.3306,0;11.0728,7.7488,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI28870;ChEBI172945;ChEBI177249_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28870.sdf

Formula	C₂₆H₃₆O₈
MW	476.57
InChIKey	MTGFYEHKPMOVNE-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	2.9534
PSA	133.52
MR	127.865
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.39401
PM7_Total_Energy_ev	-6041.5075
PM7_Electronic_Energy_ev	-50806.78706
PM7_Dipole_Debye	4.56579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	515.99
PM7_COSMO_Volue_cubic_ang	587.48
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.9889212854540723
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C
Canonical_SMILES	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChI	1/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,5,14,7,6,13,4,3,15,8,9,10,2,1,11,18,17,19,16,12,20,21,27,32,31,33,28,30,34,29/E:(4,5)(31,32)/F:23,24,22,25,26,5,14,7,6,13,4,3,15,8,9,10,2,1,11,18,17,19,16,12,20,21,27,32,31,33,30,28,34,29/E:(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s12;s16;s17;s18;s19;s1s15;s2;s9;s10;s21;s21;d11;d12;s16s20;s12;s17;s18;s19;s11s20;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;s33;/rC:7.8692,7.9816,0;7.2305,8.7511,0;7.5235,7.0433,0;6.538,6.8735,0;4.8611,4.827,0;3.8756,4.6573,0;5.2068,5.7654,0;2.5444,3.5492,0;6.1923,5.9352,0;3.5299,3.7189,0;2.1987,2.6108,0;-1.2132,2.441,0;7.5722,9.691,0;8.5625,9.8631,0;9.2112,9.0953,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.8596,8.1537,0;5.5064,8.4515,0;6.8321,5.1666,0;4.1697,2.9504,0;8.8551,7.1537,0;10.581,7.8388,0;2.8385,1.8422,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;7.8434,6.659,0;6.2181,7.2578,0;5.181,4.4428,0;3.5557,5.0415,0;4.8869,6.1497,0;2.2245,3.9334,0;7.5729,10.191,0;7.0798,9.7781,0;8.9952,10.1137,0;8.3918,10.333,0;9.6431,8.8434,0;9.5328,9.4782,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4208,8.9441,0;5.592,7.9589,0;5.0137,8.3659,0;7.2163,5.4865,0;6.4478,4.8467,0;7.1519,4.7823,0;3.7854,2.6305,0;4.4895,2.5661,0;4.5539,3.2702,0;8.3551,7.1559,0;9.3551,7.1515,0;8.8529,6.6537,0;10.491,7.3469,0;10.671,8.3306,0;11.0728,7.7488,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI28870;ChEBI172945;ChEBI177249_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28870.sdf