CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182699_s0 (97703)

Formula C₂₆H₄₄O₈

MW 484.63

InChIKey JECOCDKQCZSANH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 1.2698

PSA 139.84

MR 128.427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.46497

PM7_Total_Energy_ev -6150.13145

PM7_Electronic_Energy_ev -64680.1966

PM7_Dipole_Debye 7.03758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev 0.797

PM7_COSMO_Area_square_ang 453.26

PM7_COSMO_Volue_cubic_ang 615.55

PM7_Electron_Affinity_ev -0.797

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 10.202

PM7_Global_Hardness_ev 5.101

PM7_Global_Softness_ev 0.19603999215840032

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.27525

PM7_Electrophilicity_ev 1.8157631836894728

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},4~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-hydroxy-4-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-4~{a},8,8-trimethyl-3-methylene-decalin-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(=C)C(C2(CCC(C(C2CC1OC3C(C(C(C(O3)CO)O)O)O)(C)C)O)C)CCC(=CCO)C

Canonical_SMILES OC/C=C(CC[C@@H]1C(=C)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)/C

InChI 1/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3

InChI_3D 1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16-,17+,18-,19+,20-,21-,22+,23+,24-,26-/m1/s1

AuxInfo 1/0/N:19,2,21,22,20,24,25,5,3,6,23,7,26,4,1,8,9,15,10,11,13,12,14,16,18,17,32,33,28,30,29,31,34,27/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;s1;s1s7;s7;s5;;s12;s12;s13;s14;s6s8s10;s10s11;s4;s17;s18;s18;s3;s4;s8s24;s15;s15s16;s11;s12;s13;s14;s23;s26;s9s16;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s31;s32;s33;/rC:2.9455,4.2789,0;2.9377,2.529,0;4.4313,.4835,0;5.078,1.2462,0;4.6986,7.2791,0;4.6912,6.2743,0;2.0776,5.7924,0;3.8135,4.7766,0;2.0775,4.7869,0;2.9542,6.285,0;3.83,7.7859,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8229,5.7782,0;2.954,7.2879,0;6.0619,1.0675,0;2.9534,5.2842,0;1.2299,6.9875,0;2.3626,8.9349,0;4.7685,-.458,0;4.7408,2.1876,0;4.4036,3.1291,0;-1.4725,3.1448,0;0,2.0104,0;4.9619,9.1206,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.1056,-1.3994,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.3696,2.277,0;2.5036,2.2809,0;3.9393,.5728,0;4.8722,7.748,0;5.1904,7.1891,0;5.1841,6.3579,0;4.8596,5.8035,0;1.5848,5.7075,0;1.9102,6.2636,0;4.3065,4.8598,0;1.5853,4.8747,0;3.3877,6.5341,0;3.5108,8.1708,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.9725,.5756,0;6.1512,1.5595,0;6.5538,.9782,0;3.2003,4.8495,0;2.5186,5.0373,0;2.7064,5.719,0;1.3157,6.4949,0;1.1441,7.4801,0;.7373,6.9017,0;2.8331,9.1039,0;1.892,8.7659,0;2.1936,9.4055,0;5.2392,-.2894,0;4.2977,-.6266,0;5.2115,2.3562,0;4.2701,2.019,0;4.8743,3.2977,0;3.9329,2.9605,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.7933,9.5913,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.5976,-1.4888,0;-2.311,4.168,0;

Duplicates ChEBI182699_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182699_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182699_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182699_s0.sdf

Formula	C₂₆H₄₄O₈
MW	484.63
InChIKey	JECOCDKQCZSANH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	1.2698
PSA	139.84
MR	128.427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.46497
PM7_Total_Energy_ev	-6150.13145
PM7_Electronic_Energy_ev	-64680.1966
PM7_Dipole_Debye	7.03758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	0.797
PM7_COSMO_Area_square_ang	453.26
PM7_COSMO_Volue_cubic_ang	615.55
PM7_Electron_Affinity_ev	-0.797
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	10.202
PM7_Global_Hardness_ev	5.101
PM7_Global_Softness_ev	0.19603999215840032
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.27525
PM7_Electrophilicity_ev	1.8157631836894728
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},4~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-hydroxy-4-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-4~{a},8,8-trimethyl-3-methylene-decalin-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(=C)C(C2(CCC(C(C2CC1OC3C(C(C(C(O3)CO)O)O)O)(C)C)O)C)CCC(=CCO)C
Canonical_SMILES	OC/C=C(CC[C@@H]1C(=C)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)/C
InChI	1/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3
InChI_3D	1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16-,17+,18-,19+,20-,21-,22+,23+,24-,26-/m1/s1
AuxInfo	1/0/N:19,2,21,22,20,24,25,5,3,6,23,7,26,4,1,8,9,15,10,11,13,12,14,16,18,17,32,33,28,30,29,31,34,27/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;s1;s1s7;s7;s5;;s12;s12;s13;s14;s6s8s10;s10s11;s4;s17;s18;s18;s3;s4;s8s24;s15;s15s16;s11;s12;s13;s14;s23;s26;s9s16;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s31;s32;s33;/rC:2.9455,4.2789,0;2.9377,2.529,0;4.4313,.4835,0;5.078,1.2462,0;4.6986,7.2791,0;4.6912,6.2743,0;2.0776,5.7924,0;3.8135,4.7766,0;2.0775,4.7869,0;2.9542,6.285,0;3.83,7.7859,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8229,5.7782,0;2.954,7.2879,0;6.0619,1.0675,0;2.9534,5.2842,0;1.2299,6.9875,0;2.3626,8.9349,0;4.7685,-.458,0;4.7408,2.1876,0;4.4036,3.1291,0;-1.4725,3.1448,0;0,2.0104,0;4.9619,9.1206,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.1056,-1.3994,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.3696,2.277,0;2.5036,2.2809,0;3.9393,.5728,0;4.8722,7.748,0;5.1904,7.1891,0;5.1841,6.3579,0;4.8596,5.8035,0;1.5848,5.7075,0;1.9102,6.2636,0;4.3065,4.8598,0;1.5853,4.8747,0;3.3877,6.5341,0;3.5108,8.1708,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.9725,.5756,0;6.1512,1.5595,0;6.5538,.9782,0;3.2003,4.8495,0;2.5186,5.0373,0;2.7064,5.719,0;1.3157,6.4949,0;1.1441,7.4801,0;.7373,6.9017,0;2.8331,9.1039,0;1.892,8.7659,0;2.1936,9.4055,0;5.2392,-.2894,0;4.2977,-.6266,0;5.2115,2.3562,0;4.2701,2.019,0;4.8743,3.2977,0;3.9329,2.9605,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.7933,9.5913,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.5976,-1.4888,0;-2.311,4.168,0;
Duplicates	ChEBI182699_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182699_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182699_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182699_s0.sdf