CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3579 (1388)

Formula C₂₀H₃₀O₆

MW 366.45

InChIKey KBORUIMKALHADL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.9081

PSA 104.06

MR 94.2484

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.74019

PM7_Total_Energy_ev -4634.43559

PM7_Electronic_Energy_ev -42529.49079

PM7_Dipole_Debye 5.43763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.094

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 331.63

PM7_COSMO_Volue_cubic_ang 432.28

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 10.094

PM7_Energy_Gap_ev 9.794

PM7_Global_Hardness_ev 4.897

PM7_Global_Softness_ev 0.20420665713702266

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.22425

PM7_Electrophilicity_ev 2.757689299571166

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},6~{R},7~{S},9~{R},13~{S},14~{R},15~{S},17~{S})-3,4,15-trihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane-11,16-dione

SMILES C1(=O)C2C3(C(CC(=O)OC3CC4C2(C(C(CC4C)O)O)C)C(C1O)C)C

Canonical_SMILES O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O)O

InChI 1/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3

InChI_3D 1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1

AuxInfo 1/0/N:17,18,19,20,5,4,3,10,11,9,8,13,12,2,7,1,6,14,15,16,25,22,24,21,26,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s1;s3;s4;s5s9;s7s8;s4;s5;s13;s6s8s12;s6s9s14;s10;s11;s15;s16;d1;d2;s2s12;s7;s13;s14;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:2.604,2.5267,0;5.2552,.0208,0;5.2458,1.0402,0;2.6248,-.4979,0;;2.6179,1.524,0;3.473,3.0368,0;4.3547,1.5371,0;1.7493,.005,0;.8749,-.5054,0;4.3484,2.5419,0;3.4985,.0102,0;.0014,1.0126,0;.8727,1.5179,0;3.4933,1.0293,0;1.7483,1.0172,0;1.5201,-1.2695,0;4.9336,4.1912,0;3.4842,2.0293,0;1.7411,2.7672,0;1.7328,3.0176,0;6.1249,-.4729,0;4.3788,-.4915,0;2.8242,3.7978,0;-1.7221,.7092,0;-.2558,2.8555,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;-.1713,-.4697,0;-.4923,.0873,0;2.6212,1.024,0;3.7912,3.4225,0;4.3607,1.0371,0;1.3156,.2538,0;.5541,-.8889,0;4.8414,2.4586,0;3.0645,.2584,0;-.17,1.4823,0;1.1928,1.902,0;1.9021,-.9469,0;1.138,-1.592,0;1.8426,-1.6515,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;1.2411,2.7651,0;2.2411,2.7692,0;1.7391,3.2672,0;2.9916,4.269,0;-2.0434,1.0923,0;-.086,3.3258,0;

Duplicates ChEBI3579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3579.sdf

Formula	C₂₀H₃₀O₆
MW	366.45
InChIKey	KBORUIMKALHADL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.9081
PSA	104.06
MR	94.2484
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.74019
PM7_Total_Energy_ev	-4634.43559
PM7_Electronic_Energy_ev	-42529.49079
PM7_Dipole_Debye	5.43763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.094
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	331.63
PM7_COSMO_Volue_cubic_ang	432.28
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	10.094
PM7_Energy_Gap_ev	9.794
PM7_Global_Hardness_ev	4.897
PM7_Global_Softness_ev	0.20420665713702266
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.22425
PM7_Electrophilicity_ev	2.757689299571166
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},6~{R},7~{S},9~{R},13~{S},14~{R},15~{S},17~{S})-3,4,15-trihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane-11,16-dione
SMILES	C1(=O)C2C3(C(CC(=O)OC3CC4C2(C(C(CC4C)O)O)C)C(C1O)C)C
Canonical_SMILES	O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O)O
InChI	1/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3
InChI_3D	1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1
AuxInfo	1/0/N:17,18,19,20,5,4,3,10,11,9,8,13,12,2,7,1,6,14,15,16,25,22,24,21,26,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s1;s3;s4;s5s9;s7s8;s4;s5;s13;s6s8s12;s6s9s14;s10;s11;s15;s16;d1;d2;s2s12;s7;s13;s14;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:2.604,2.5267,0;5.2552,.0208,0;5.2458,1.0402,0;2.6248,-.4979,0;;2.6179,1.524,0;3.473,3.0368,0;4.3547,1.5371,0;1.7493,.005,0;.8749,-.5054,0;4.3484,2.5419,0;3.4985,.0102,0;.0014,1.0126,0;.8727,1.5179,0;3.4933,1.0293,0;1.7483,1.0172,0;1.5201,-1.2695,0;4.9336,4.1912,0;3.4842,2.0293,0;1.7411,2.7672,0;1.7328,3.0176,0;6.1249,-.4729,0;4.3788,-.4915,0;2.8242,3.7978,0;-1.7221,.7092,0;-.2558,2.8555,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;-.1713,-.4697,0;-.4923,.0873,0;2.6212,1.024,0;3.7912,3.4225,0;4.3607,1.0371,0;1.3156,.2538,0;.5541,-.8889,0;4.8414,2.4586,0;3.0645,.2584,0;-.17,1.4823,0;1.1928,1.902,0;1.9021,-.9469,0;1.138,-1.592,0;1.8426,-1.6515,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;1.2411,2.7651,0;2.2411,2.7692,0;1.7391,3.2672,0;2.9916,4.269,0;-2.0434,1.0923,0;-.086,3.3258,0;
Duplicates	ChEBI3579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3579.sdf