CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8919 (4010)

Formula C₂₆H₃₀O₉

MW 486.52

InChIKey YZMKFMIZNSOPSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.1082

PSA 124.8

MR 117.335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.50287

PM7_Total_Energy_ev -6253.45639

PM7_Electronic_Energy_ev -62529.92989

PM7_Dipole_Debye 4.27945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 406.61

PM7_COSMO_Volue_cubic_ang 546.87

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 2.7183345839017736

OPENEYE_Name (1~{R},2~{R},7~{S},10~{R},12~{R},13~{S},14~{R},16~{S},19~{S},20~{S})-19-(3-furyl)-12-hydroxy-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-5,11,17-trione

SMILES c1cocc1C2C3(CCC4C56COC(=O)CC5OC(C6C(=O)C(C4(C37C(O7)C(=O)O2)C)O)(C)C)C

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

InChI 1/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3

InChI_3D 1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1

AuxInfo 1/0/N:25,26,23,24,9,1,10,2,8,3,11,4,16,17,6,5,13,14,12,15,7,22,19,20,18,21,28,27,35,29,30,31,32,34,33/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s6;;s9;;s4;s5;s5;s7;s9;s8;s11s13s16s17;s10s12;s14s16;s15s19s20;s13;s19;s20;s22;s22;d5;d6;d7;s2s3;s6s11;s7s12;s15s21;s17s22;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3517,-4.1807,0;.6875,-4.5839,0;3.2538,-.3343,0;1.1559,-5.4674,0;1.4417,-3.4514,0;1.1673,-2.4898,0;2.2178,-3.7726,0;1.5883,-.8097,0;3.6562,-4.8992,0;4.0773,-3.2191,0;3.5283,-1.2959,0;2.4117,-3.6945,0;2.1553,-5.5035,0;2.6862,-4.6561,0;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.7248,-5.8968,0;2.5583,-1.0528,0;2.1373,-2.7329,0;4.7098,-5.7244,0;3.9993,-6.8584,0;5.3218,-4.4238,0;-.3118,-4.5478,0;3.9494,.3842,0;.5008,1.5426,0;1.2185,-3.7365,0;2.2838,-.0912,0;3.8028,-2.2575,0;2.7971,-6.2703,0;5.0719,-3.1158,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.2249,-5.9626,0;.6802,-5.6213,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;2.1488,-3.2774,0;2.6935,-3.6187,0;1.1386,-1.0284,0;3.2728,-5.2201,0;4.1127,-2.7204,0;4.0091,-1.1587,0;2.8967,-3.8161,0;1.9211,-5.0618,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;4.6236,-5.2319,0;4.796,-6.2169,0;5.2023,-5.6381,0;4.4801,-6.7212,0;3.5185,-6.9957,0;4.1365,-7.3392,0;5.2758,-2.6592,0;

Duplicates ChEBI8919

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8919.sdf

Formula	C₂₆H₃₀O₉
MW	486.52
InChIKey	YZMKFMIZNSOPSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.1082
PSA	124.8
MR	117.335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.50287
PM7_Total_Energy_ev	-6253.45639
PM7_Electronic_Energy_ev	-62529.92989
PM7_Dipole_Debye	4.27945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	406.61
PM7_COSMO_Volue_cubic_ang	546.87
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	2.7183345839017736
OPENEYE_Name	(1~{R},2~{R},7~{S},10~{R},12~{R},13~{S},14~{R},16~{S},19~{S},20~{S})-19-(3-furyl)-12-hydroxy-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-5,11,17-trione
SMILES	c1cocc1C2C3(CCC4C56COC(=O)CC5OC(C6C(=O)C(C4(C37C(O7)C(=O)O2)C)O)(C)C)C
Canonical_SMILES	O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C
InChI	1/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3
InChI_3D	1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1
AuxInfo	1/0/N:25,26,23,24,9,1,10,2,8,3,11,4,16,17,6,5,13,14,12,15,7,22,19,20,18,21,28,27,35,29,30,31,32,34,33/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s6;;s9;;s4;s5;s5;s7;s9;s8;s11s13s16s17;s10s12;s14s16;s15s19s20;s13;s19;s20;s22;s22;d5;d6;d7;s2s3;s6s11;s7s12;s15s21;s17s22;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3517,-4.1807,0;.6875,-4.5839,0;3.2538,-.3343,0;1.1559,-5.4674,0;1.4417,-3.4514,0;1.1673,-2.4898,0;2.2178,-3.7726,0;1.5883,-.8097,0;3.6562,-4.8992,0;4.0773,-3.2191,0;3.5283,-1.2959,0;2.4117,-3.6945,0;2.1553,-5.5035,0;2.6862,-4.6561,0;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.7248,-5.8968,0;2.5583,-1.0528,0;2.1373,-2.7329,0;4.7098,-5.7244,0;3.9993,-6.8584,0;5.3218,-4.4238,0;-.3118,-4.5478,0;3.9494,.3842,0;.5008,1.5426,0;1.2185,-3.7365,0;2.2838,-.0912,0;3.8028,-2.2575,0;2.7971,-6.2703,0;5.0719,-3.1158,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.2249,-5.9626,0;.6802,-5.6213,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;2.1488,-3.2774,0;2.6935,-3.6187,0;1.1386,-1.0284,0;3.2728,-5.2201,0;4.1127,-2.7204,0;4.0091,-1.1587,0;2.8967,-3.8161,0;1.9211,-5.0618,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;4.6236,-5.2319,0;4.796,-6.2169,0;5.2023,-5.6381,0;4.4801,-6.7212,0;3.5185,-6.9957,0;4.1365,-7.3392,0;5.2758,-2.6592,0;
Duplicates	ChEBI8919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8919.sdf