CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16226 (5479)

Formula C₂₆H₃₀O₈

MW 470.52

InChIKey KBDSLGBFQAGHBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 70

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 3.1374

PSA 104.57

MR 116.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.18125

PM7_Total_Energy_ev -5958.45616

PM7_Electronic_Energy_ev -59095.5647

PM7_Dipole_Debye 2.79774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 400.78

PM7_COSMO_Volue_cubic_ang 535.8

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.46834857421274

OPENEYE_Name (1~{R},2~{R},7~{S},10~{R},13~{R},14~{R},16~{S},19~{S},20~{S})-19-(3-furyl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosane-5,12,17-trione

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC6C47COC(=O)CC7OC6(C)C)C)C

Canonical_SMILES O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C

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

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

AuxInfo 1/0/N:25,26,24,23,10,1,11,2,8,9,3,12,4,16,15,5,17,6,13,14,7,22,20,18,19,21,27,28,29,30,31,32,34,33/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;;s4;s7;s8;s10;s9;s5s16;s12s15s16s17;s11s13;s14s18s20;s15;s18;s20;s22;s22;d5;d6;d7;s2s3;s6s12;s7s13;s14s21;s17s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.1031,-3.9251,0;5.4554,-1.1286,0;.618,-2.2445,0;3.9315,-4.4853,0;6.1491,-1.8488,0;4.1444,-1.4928,0;3.316,-.9326,0;4.208,-2.3303,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.8308,-4.048,0;4.0734,-2.4903,0;5.8723,-2.8097,0;3.1741,-2.9276,0;4.9018,-3.0505,0;2.4167,-1.3699,0;2.3457,-2.3674,0;5.7575,-4.4237,0;1.6003,-3.6928,0;1.5173,-1.8072,0;4.9341,-5.9679,0;6.5859,-4.9839,0;2.2038,-4.3624,0;5.7321,-.1677,0;-.2813,-2.6818,0;.5008,1.5426,0;4.4848,-1.3694,0;.689,-1.247,0;2.2747,-3.3649,0;6.4012,-3.6584,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.5837,-4.8445,0;4.2249,-4.8901,0;6.5983,-2.0685,0;6.4435,-1.4447,0;4.6294,-1.6144,0;4.3483,-1.0363,0;3.6638,-.5734,0;3.0226,-.5278,0;3.7588,-2.1106,0;3.9136,-2.7345,0;1.9361,-.4505,0;1.1663,-3.2189,0;5.2551,-3.7835,0;4.0379,-2.989,0;5.5254,-2.4497,0;1.8189,-4.1425,0;1.3816,-3.2432,0;1.1506,-3.9115,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;4.4929,-5.7326,0;5.3753,-6.2031,0;4.6988,-6.4091,0;6.3058,-5.3981,0;6.866,-4.5697,0;7.0001,-5.264,0;

Duplicates ChEBI16226

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16226.sdf

Formula	C₂₆H₃₀O₈
MW	470.52
InChIKey	KBDSLGBFQAGHBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	70
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	3.1374
PSA	104.57
MR	116.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.18125
PM7_Total_Energy_ev	-5958.45616
PM7_Electronic_Energy_ev	-59095.5647
PM7_Dipole_Debye	2.79774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	400.78
PM7_COSMO_Volue_cubic_ang	535.8
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.46834857421274
OPENEYE_Name	(1~{R},2~{R},7~{S},10~{R},13~{R},14~{R},16~{S},19~{S},20~{S})-19-(3-furyl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosane-5,12,17-trione
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC6C47COC(=O)CC7OC6(C)C)C)C
Canonical_SMILES	O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C
InChI	1/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3
InChI_3D	1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
AuxInfo	1/0/N:25,26,24,23,10,1,11,2,8,9,3,12,4,16,15,5,17,6,13,14,7,22,20,18,19,21,27,28,29,30,31,32,34,33/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;;s4;s7;s8;s10;s9;s5s16;s12s15s16s17;s11s13;s14s18s20;s15;s18;s20;s22;s22;d5;d6;d7;s2s3;s6s12;s7s13;s14s21;s17s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.1031,-3.9251,0;5.4554,-1.1286,0;.618,-2.2445,0;3.9315,-4.4853,0;6.1491,-1.8488,0;4.1444,-1.4928,0;3.316,-.9326,0;4.208,-2.3303,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.8308,-4.048,0;4.0734,-2.4903,0;5.8723,-2.8097,0;3.1741,-2.9276,0;4.9018,-3.0505,0;2.4167,-1.3699,0;2.3457,-2.3674,0;5.7575,-4.4237,0;1.6003,-3.6928,0;1.5173,-1.8072,0;4.9341,-5.9679,0;6.5859,-4.9839,0;2.2038,-4.3624,0;5.7321,-.1677,0;-.2813,-2.6818,0;.5008,1.5426,0;4.4848,-1.3694,0;.689,-1.247,0;2.2747,-3.3649,0;6.4012,-3.6584,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.5837,-4.8445,0;4.2249,-4.8901,0;6.5983,-2.0685,0;6.4435,-1.4447,0;4.6294,-1.6144,0;4.3483,-1.0363,0;3.6638,-.5734,0;3.0226,-.5278,0;3.7588,-2.1106,0;3.9136,-2.7345,0;1.9361,-.4505,0;1.1663,-3.2189,0;5.2551,-3.7835,0;4.0379,-2.989,0;5.5254,-2.4497,0;1.8189,-4.1425,0;1.3816,-3.2432,0;1.1506,-3.9115,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;4.4929,-5.7326,0;5.3753,-6.2031,0;4.6988,-6.4091,0;6.3058,-5.3981,0;6.866,-4.5697,0;7.0001,-5.264,0;
Duplicates	ChEBI16226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16226.sdf