CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17133_t1 (6163)

Formula C₂₆H₃₁O₈

MW 471.53

InChIKey JXHBBGGIQFXART-PLDPQJRSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 4.0579

PSA 112.27

MR 120.636

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.36998

PM7_Total_Energy_ev -5975.90407

PM7_Electronic_Energy_ev -59062.67605

PM7_Dipole_Debye 22.68085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.054

PM7_LUMO_Energy_ev 1.607

PM7_COSMO_Area_square_ang 408.95

PM7_COSMO_Volue_cubic_ang 556.17

PM7_Electron_Affinity_ev -1.607

PM7_Ionization_Energy_ev 5.054

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -1.7235

PM7_Electronigativity_ev 1.7235

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 0.4459468923585047

OPENEYE_Name 2-[(3~{R},3~{a}~{R},7~{a}~{S})-3~{a}-[(1~{R},5~{R},6~{S},8~{a}~{R})-1-(3-furyl)-5,8~{a}-dimethyl-3-oxo-5,6,7,8-tetrahydro-1~{H}-isochromen-6-yl]-2,2-dimethyl-6-oxo-3,4,7,7~{a}-tetrahydrofuro[3,2-c]pyran-3-yl]acetate

SMILES c1cocc1C2C3(C(=CC(=O)O2)C(C(CC3)C45COC(=O)CC4OC(C5CC(=O)[O-])(C)C)C)C

Canonical_SMILES OC(=O)C[C@H]1C(C)(C)O[C@@H]2[C@]1(COC(=O)C2)[C@H]1CC[C@@]2(C(=CC(=O)O[C@H]2c2cocc2)[C@@H]1C)C

InChI 1/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8-9,12,14,16,18-19,23H,5,7,10-11,13H2,1-4H3,(H,27,28)/p-1/fC26H31O8/q-1

InChI_3D 1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8-9,12,14,16,18-19,23H,5,7,10-11,13H2,1-4H3,(H,27,28)/t14-,16+,18+,19+,23+,25-,26-/m1/s1

AuxInfo 1/1/N:22,24,25,23,12,1,13,2,10,26,11,3,14,6,4,16,5,17,18,9,8,7,15,21,19,20,29,34,28,27,30,31,32,33/E:(2,3)(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;d5s7;s8;;s12;;s4;s6s12;;s11;s5s13s15;s14s16s17s18;s17;s6;s19;s21;s21;s9s17;d7;d8;d9;s2s3;s8s14;s7s15;s18s21;s9;s1;s2;s3;s6;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;.0956,.238,0;-3.404,-1.9751,0;2.6026,-.5032,0;.7359,-.531,0;0,1.0057,0;.868,1.5138,0;-1.2455,-.8784,0;2.6052,1.5109,0;;-.7363,-2.6427,0;.3966,-1.4717,0;1.7374,1.0057,0;-.5954,-1.6456,0;.1683,-3.0852,0;1.9907,-1.8402,0;2.604,.5067,0;-.7606,-4.5683,0;.9557,-3.7016,0;-2.4339,-2.2178,0;4.3408,-.5059,0;.4398,1.1769,0;-4.0993,-2.6938,0;4.6243,3.1355,0;-.8951,.0643,0;3.4774,1.0034,0;.8686,-2.3614,0;-3.6788,-1.0135,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;.5468,-.881,0;2.6012,-1.0032,0;1.169,-.7807,0;1.0578,-.1485,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;-1.6778,-.6271,0;-1.5665,-1.2617,0;2.2833,1.8935,0;-.4925,.0863,0;-.9078,-3.1124,0;.177,-1.9209,0;2.3742,-1.5195,0;1.6071,-2.161,0;2.3114,-2.2238,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;-.3369,-4.8337,0;-1.1844,-4.3029,0;-1.0261,-4.992,0;1.2639,-3.3079,0;1.3494,-4.0099,0;.6474,-4.0953,0;-2.5553,-2.7029,0;-2.3125,-1.7328,0;

Duplicates ChEBI17133_t1;ChEBI58024_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17133_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17133_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17133_t1.sdf

Formula	C₂₆H₃₁O₈
MW	471.53
InChIKey	JXHBBGGIQFXART-PLDPQJRSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	4.0579
PSA	112.27
MR	120.636
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.36998
PM7_Total_Energy_ev	-5975.90407
PM7_Electronic_Energy_ev	-59062.67605
PM7_Dipole_Debye	22.68085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.054
PM7_LUMO_Energy_ev	1.607
PM7_COSMO_Area_square_ang	408.95
PM7_COSMO_Volue_cubic_ang	556.17
PM7_Electron_Affinity_ev	-1.607
PM7_Ionization_Energy_ev	5.054
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-1.7235
PM7_Electronigativity_ev	1.7235
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	0.4459468923585047
OPENEYE_Name	2-[(3~{R},3~{a}~{R},7~{a}~{S})-3~{a}-[(1~{R},5~{R},6~{S},8~{a}~{R})-1-(3-furyl)-5,8~{a}-dimethyl-3-oxo-5,6,7,8-tetrahydro-1~{H}-isochromen-6-yl]-2,2-dimethyl-6-oxo-3,4,7,7~{a}-tetrahydrofuro[3,2-c]pyran-3-yl]acetate
SMILES	c1cocc1C2C3(C(=CC(=O)O2)C(C(CC3)C45COC(=O)CC4OC(C5CC(=O)[O-])(C)C)C)C
Canonical_SMILES	OC(=O)C[C@H]1C(C)(C)O[C@@H]2[C@]1(COC(=O)C2)[C@H]1CC[C@@]2(C(=CC(=O)O[C@H]2c2cocc2)[C@@H]1C)C
InChI	1/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8-9,12,14,16,18-19,23H,5,7,10-11,13H2,1-4H3,(H,27,28)/p-1/fC26H31O8/q-1
InChI_3D	1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8-9,12,14,16,18-19,23H,5,7,10-11,13H2,1-4H3,(H,27,28)/t14-,16+,18+,19+,23+,25-,26-/m1/s1
AuxInfo	1/1/N:22,24,25,23,12,1,13,2,10,26,11,3,14,6,4,16,5,17,18,9,8,7,15,21,19,20,29,34,28,27,30,31,32,33/E:(2,3)(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;d5s7;s8;;s12;;s4;s6s12;;s11;s5s13s15;s14s16s17s18;s17;s6;s19;s21;s21;s9s17;d7;d8;d9;s2s3;s8s14;s7s15;s18s21;s9;s1;s2;s3;s6;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;.0956,.238,0;-3.404,-1.9751,0;2.6026,-.5032,0;.7359,-.531,0;0,1.0057,0;.868,1.5138,0;-1.2455,-.8784,0;2.6052,1.5109,0;;-.7363,-2.6427,0;.3966,-1.4717,0;1.7374,1.0057,0;-.5954,-1.6456,0;.1683,-3.0852,0;1.9907,-1.8402,0;2.604,.5067,0;-.7606,-4.5683,0;.9557,-3.7016,0;-2.4339,-2.2178,0;4.3408,-.5059,0;.4398,1.1769,0;-4.0993,-2.6938,0;4.6243,3.1355,0;-.8951,.0643,0;3.4774,1.0034,0;.8686,-2.3614,0;-3.6788,-1.0135,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;.5468,-.881,0;2.6012,-1.0032,0;1.169,-.7807,0;1.0578,-.1485,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;-1.6778,-.6271,0;-1.5665,-1.2617,0;2.2833,1.8935,0;-.4925,.0863,0;-.9078,-3.1124,0;.177,-1.9209,0;2.3742,-1.5195,0;1.6071,-2.161,0;2.3114,-2.2238,0;2.8535,.9399,0;2.3545,.0734,0;3.0373,.2571,0;-.3369,-4.8337,0;-1.1844,-4.3029,0;-1.0261,-4.992,0;1.2639,-3.3079,0;1.3494,-4.0099,0;.6474,-4.0953,0;-2.5553,-2.7029,0;-2.3125,-1.7328,0;
Duplicates	ChEBI17133_t1;ChEBI58024_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17133_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17133_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17133_t1.sdf