CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195291 (108430)

Formula C₂₆H₃₆O₆

MW 444.57

InChIKey ZNYRREFJIKRTIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.531

PSA 66.38

MR 121.096

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.63458

PM7_Total_Energy_ev -5452.59604

PM7_Electronic_Energy_ev -55023.30555

PM7_Dipole_Debye 0.80405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 431.02

PM7_COSMO_Volue_cubic_ang 543.14

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.034

PM7_Electronigativity_ev 4.034

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 1.8121554565701559

OPENEYE_Name (4~{R},7~{R},8~{R},15~{R},18~{R},19~{R})-12-[(2~{R},4~{R})-2,4-dimethyltetrahydrofuran-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1,10,12-trien-11-ol

SMILES c12c3c(c(c(c1OC4(C(C2)C(CO4)C)C)C5(CC(CO5)C)C)O)CC6C(COC6(O3)C)C

Canonical_SMILES C[C@H]1CO[C@@](C1)(C)c1c(O)c2C[C@@H]3[C@@H](C)CO[C@@]3(Oc2c2c1O[C@@]1(C)OC[C@@H]([C@H]1C2)C)C

InChI 1/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3

InChI_3D 1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1

AuxInfo 1/0/N:21,23,22,24,26,25,8,7,9,10,12,11,15,17,16,2,1,14,13,3,6,4,5,18,20,19,32,29,31,30,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;;s7;s8;s9s10;s11s13;s12s14;s3s9;s13;s14;s15;s16;s17;s18;s19;s20;s4s20;s5s19;s10s18;s11s19;s12s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:-.8102,3.5492,0;-2.309,2.681,0;-.8077,1.8171,0;-1.8102,3.5477,0;-.309,2.6838,0;-1.8077,1.8157,0;-.3114,4.4159,0;-3.309,2.6796,0;;1.3133,.9518,0;2.2708,4.756,0;-4.8946,4.7458,0;.6886,4.4173,0;-3.8102,3.5449,0;1.0015,0,0;1.3566,5.1614,0;-4.7886,3.7514,0;-.3065,.9518,0;1.1898,3.552,0;-3.3114,4.4116,0;2.7127,-.3666,0;-.0606,6.188,0;-4.9691,2.0107,0;-1.2203,.5456,0;1.7787,2.7438,0;-2.6019,6.0113,0;-2.3114,4.4131,0;.691,2.6853,0;.5008,1.5426,0;2.1677,3.7613,0;-3.9816,5.1538,0;-2.6806,.2989,0;-.7815,4.5862,0;-.2253,4.9084,0;-3.2214,2.1873,0;-3.7786,2.5079,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;2.4246,5.2317,0;2.76,4.6527,0;-5.3835,4.6411,0;-5.0498,5.2211,0;.4392,3.984,0;-3.3102,3.5456,0;.9488,-.4972,0;1.606,5.5948,0;-5.2886,3.7507,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.2327,6.593,0;-.3539,5.7831,0;-.4655,6.4813,0;-4.4717,1.9592,0;-5.4664,2.0623,0;-5.0206,1.5134,0;-1.4234,1.0025,0;-1.0172,.0887,0;-1.6772,.3425,0;2.1828,3.0383,0;1.3746,2.4494,0;2.0732,2.3397,0;-3.059,6.2141,0;-2.1449,5.8086,0;-2.3992,6.4684,0;-3.1806,.2982,0;

Duplicates ChEBI195291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195291.sdf

Formula	C₂₆H₃₆O₆
MW	444.57
InChIKey	ZNYRREFJIKRTIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.531
PSA	66.38
MR	121.096
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.63458
PM7_Total_Energy_ev	-5452.59604
PM7_Electronic_Energy_ev	-55023.30555
PM7_Dipole_Debye	0.80405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	431.02
PM7_COSMO_Volue_cubic_ang	543.14
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.034
PM7_Electronigativity_ev	4.034
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	1.8121554565701559
OPENEYE_Name	(4~{R},7~{R},8~{R},15~{R},18~{R},19~{R})-12-[(2~{R},4~{R})-2,4-dimethyltetrahydrofuran-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1,10,12-trien-11-ol
SMILES	c12c3c(c(c(c1OC4(C(C2)C(CO4)C)C)C5(CC(CO5)C)C)O)CC6C(COC6(O3)C)C
Canonical_SMILES	C[C@H]1CO[C@@](C1)(C)c1c(O)c2C[C@@H]3[C@@H](C)CO[C@@]3(Oc2c2c1O[C@@]1(C)OC[C@@H]([C@H]1C2)C)C
InChI	1/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3
InChI_3D	1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1
AuxInfo	1/0/N:21,23,22,24,26,25,8,7,9,10,12,11,15,17,16,2,1,14,13,3,6,4,5,18,20,19,32,29,31,30,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;;s7;s8;s9s10;s11s13;s12s14;s3s9;s13;s14;s15;s16;s17;s18;s19;s20;s4s20;s5s19;s10s18;s11s19;s12s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:-.8102,3.5492,0;-2.309,2.681,0;-.8077,1.8171,0;-1.8102,3.5477,0;-.309,2.6838,0;-1.8077,1.8157,0;-.3114,4.4159,0;-3.309,2.6796,0;;1.3133,.9518,0;2.2708,4.756,0;-4.8946,4.7458,0;.6886,4.4173,0;-3.8102,3.5449,0;1.0015,0,0;1.3566,5.1614,0;-4.7886,3.7514,0;-.3065,.9518,0;1.1898,3.552,0;-3.3114,4.4116,0;2.7127,-.3666,0;-.0606,6.188,0;-4.9691,2.0107,0;-1.2203,.5456,0;1.7787,2.7438,0;-2.6019,6.0113,0;-2.3114,4.4131,0;.691,2.6853,0;.5008,1.5426,0;2.1677,3.7613,0;-3.9816,5.1538,0;-2.6806,.2989,0;-.7815,4.5862,0;-.2253,4.9084,0;-3.2214,2.1873,0;-3.7786,2.5079,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;2.4246,5.2317,0;2.76,4.6527,0;-5.3835,4.6411,0;-5.0498,5.2211,0;.4392,3.984,0;-3.3102,3.5456,0;.9488,-.4972,0;1.606,5.5948,0;-5.2886,3.7507,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.2327,6.593,0;-.3539,5.7831,0;-.4655,6.4813,0;-4.4717,1.9592,0;-5.4664,2.0623,0;-5.0206,1.5134,0;-1.4234,1.0025,0;-1.0172,.0887,0;-1.6772,.3425,0;2.1828,3.0383,0;1.3746,2.4494,0;2.0732,2.3397,0;-3.059,6.2141,0;-2.1449,5.8086,0;-2.3992,6.4684,0;-3.1806,.2982,0;
Duplicates	ChEBI195291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195291.sdf