CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10105 (4656)

Formula C₂₆H₃₀O₈

MW 470.52

InChIKey OZGKITZRRFNYRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.8954

PSA 115.57

MR 117.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.46799

PM7_Total_Energy_ev -5957.79806

PM7_Electronic_Energy_ev -59018.24036

PM7_Dipole_Debye 5.99893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 401.94

PM7_COSMO_Volue_cubic_ang 540.25

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.870070625610948

OPENEYE_Name (1~{R},2~{R},4~{S},7~{S},8~{S},10~{S},11~{R},12~{R},18~{R})-7-(3-furyl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

SMILES c1cocc1C2C3(CC(C4C5(C=CC(=O)OC(C5CC(=O)C4(C36C(O6)C(=O)O2)C)(C)C)C)O)C

Canonical_SMILES O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C

InChI 1/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3

InChI_3D 1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1

AuxInfo 1/0/N:25,26,22,24,23,5,1,6,2,10,11,3,4,16,14,8,7,15,12,13,9,21,17,19,18,20,34,28,27,29,30,32,31,33/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;s8;;s4;s9;s10;;s11s15;s6s14s15;s8s15;s11s12;s13s18s19;s14;s17;s18;s19;s21;s21;d7;d8;d9;s2s3;s7s21;s9s12;s13s20;s16;s1;s2;s3;s5;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s34;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.6825,-2.7752,0;5.7259,-2.4841,0;7.0514,-3.7047,0;3.1031,-3.9251,0;.618,-2.2445,0;3.9315,-4.4853,0;3.316,-.9326,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.8308,-4.048,0;4.0734,-2.4903,0;4.1444,-1.4928,0;4.9018,-3.0505,0;3.1741,-2.9276,0;2.4167,-1.3699,0;2.3457,-2.3674,0;5.5664,-4.7254,0;5.7697,-3.5472,0;3.245,-1.9301,0;1.5173,-1.8072,0;4.1242,-5.7166,0;6.2119,-6.352,0;8.0489,-3.7756,0;2.2038,-4.3623,0;-.2813,-2.6818,0;.5008,1.5426,0;6.5547,-4.5726,0;.689,-1.247,0;2.2748,-3.3649,0;4.8581,.105,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.0212,-2.4074,0;5.6495,-1.9899,0;3.5837,-4.8445,0;4.2249,-4.8901,0;3.6638,-.5734,0;3.0226,-.5278,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.4166,-3.7679,0;4.0379,-2.989,0;4.6294,-1.6144,0;6.018,-3.1133,0;5.5213,-3.9812,0;6.2036,-3.7956,0;2.7463,-1.8946,0;3.7438,-1.9656,0;3.2805,-1.4314,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;3.841,-5.3046,0;4.4074,-6.1287,0;3.7122,-5.9999,0;6.6767,-6.1675,0;5.7472,-6.5364,0;6.3963,-6.8167,0;5.3554,.1567,0;

Duplicates ChEBI10105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10105.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10105.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10105.sdf

Formula	C₂₆H₃₀O₈
MW	470.52
InChIKey	OZGKITZRRFNYRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.8954
PSA	115.57
MR	117.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.46799
PM7_Total_Energy_ev	-5957.79806
PM7_Electronic_Energy_ev	-59018.24036
PM7_Dipole_Debye	5.99893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	401.94
PM7_COSMO_Volue_cubic_ang	540.25
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.870070625610948
OPENEYE_Name	(1~{R},2~{R},4~{S},7~{S},8~{S},10~{S},11~{R},12~{R},18~{R})-7-(3-furyl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione
SMILES	c1cocc1C2C3(CC(C4C5(C=CC(=O)OC(C5CC(=O)C4(C36C(O6)C(=O)O2)C)(C)C)C)O)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C
InChI	1/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3
InChI_3D	1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1
AuxInfo	1/0/N:25,26,22,24,23,5,1,6,2,10,11,3,4,16,14,8,7,15,12,13,9,21,17,19,18,20,34,28,27,29,30,32,31,33/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;s8;;s4;s9;s10;;s11s15;s6s14s15;s8s15;s11s12;s13s18s19;s14;s17;s18;s19;s21;s21;d7;d8;d9;s2s3;s7s21;s9s12;s13s20;s16;s1;s2;s3;s5;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s34;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.6825,-2.7752,0;5.7259,-2.4841,0;7.0514,-3.7047,0;3.1031,-3.9251,0;.618,-2.2445,0;3.9315,-4.4853,0;3.316,-.9326,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.8308,-4.048,0;4.0734,-2.4903,0;4.1444,-1.4928,0;4.9018,-3.0505,0;3.1741,-2.9276,0;2.4167,-1.3699,0;2.3457,-2.3674,0;5.5664,-4.7254,0;5.7697,-3.5472,0;3.245,-1.9301,0;1.5173,-1.8072,0;4.1242,-5.7166,0;6.2119,-6.352,0;8.0489,-3.7756,0;2.2038,-4.3623,0;-.2813,-2.6818,0;.5008,1.5426,0;6.5547,-4.5726,0;.689,-1.247,0;2.2748,-3.3649,0;4.8581,.105,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.0212,-2.4074,0;5.6495,-1.9899,0;3.5837,-4.8445,0;4.2249,-4.8901,0;3.6638,-.5734,0;3.0226,-.5278,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.4166,-3.7679,0;4.0379,-2.989,0;4.6294,-1.6144,0;6.018,-3.1133,0;5.5213,-3.9812,0;6.2036,-3.7956,0;2.7463,-1.8946,0;3.7438,-1.9656,0;3.2805,-1.4314,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;3.841,-5.3046,0;4.4074,-6.1287,0;3.7122,-5.9999,0;6.6767,-6.1675,0;5.7472,-6.5364,0;6.3963,-6.8167,0;5.3554,.1567,0;
Duplicates	ChEBI10105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10105.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10105.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10105.sdf