CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32956 (10437)

Formula C₂₀H₂₀O₈

MW 388.37

InChIKey ISNQEMOAOOBDGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 7

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP -1.1778

PSA 118.12

MR 89.5716

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.99444

PM7_Total_Energy_ev -5084.74279

PM7_Electronic_Energy_ev -44163.24304

PM7_Dipole_Debye 5.44875

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 327.45

PM7_COSMO_Volue_cubic_ang 422.67

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 3.254099724264706

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},7~{R},10~{S},11~{S},14~{R},16~{R},17~{S},20~{R},21~{R})-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2^{2,10}.0^{3,9}.0^{5,7}.0^{12,18}.0^{14,16}]docosa-3(9),12(18)-diene-8,13-dione

SMILES C12=C(C3C4C5=C(C(=O)C6C(C5O)O6)C(C1C(O3)C)C(O4)C)C(C7C(C2=O)O7)O

Canonical_SMILES C[C@H]1O[C@@H]2[C@H]3O[C@@H]([C@@H]([C@H]1C1=C2[C@H](O)[C@@H]2[C@H](C1=O)O2)C1=C3[C@H](O)[C@@H]2[C@H](C1=O)O2)C

InChI 1/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3

InChI_3D 1S/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3-,4-,5+,6+,13+,14+,15+,16+,17+,18+,19-,20-/m1/s1

AuxInfo 1/0/N:19,20,17,18,7,8,1,2,3,4,5,6,11,12,9,10,13,14,15,16,21,22,27,28,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s1;s2s7;s3;s4s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s17;s18;d5;d6;s9s17;s10s18;s13s15;s14s16;s11;s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s27;s28;/rC:;1.7071,-1.7071,0;-.7071,-.7071,0;1,-2.4142,0;.9659,-.2588,0;2.673,-1.9659,0;1,0,0;1.7071,-.7071,0;-.7071,-1.7071,0;0,-2.4142,0;-.4483,-1.673,0;1.2588,-3.3801,0;1.2247,-1.2247,0;2.9319,-2.9319,0;.5176,-1.9319,0;2.2247,-3.639,0;1.5,.866,0;2.5731,-.2071,0;2.8406,1.9909,0;3.2159,.5589,0;1.673,.4483,0;3.3801,-1.2588,0;1,1.7321,0;3.4392,-.7071,0;1.4836,-2.1907,0;3.1907,-3.8978,0;-.6008,-3.4164,0;1.1063,-5.1235,0;.8087,-.4619,0;1.2452,-.8984,0;-.2452,-1.5158,0;.25,-2.8472,0;-.9464,-1.7166,0;.7607,-3.4237,0;.8712,-1.5783,0;3.4148,-2.8024,0;.3882,-1.4489,0;2.0953,-4.1219,0;1.883,.5446,0;2.2517,.1759,0;2.5192,2.3739,0;3.162,1.6079,0;3.2236,2.3123,0;3.5989,.2375,0;2.8329,.8803,0;3.5373,.942,0;-1.054,-3.6277,0;.6531,-5.3348,0;

Duplicates ChEBI32956

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32956.sdf

Formula	C₂₀H₂₀O₈
MW	388.37
InChIKey	ISNQEMOAOOBDGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	7
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	-1.1778
PSA	118.12
MR	89.5716
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.99444
PM7_Total_Energy_ev	-5084.74279
PM7_Electronic_Energy_ev	-44163.24304
PM7_Dipole_Debye	5.44875
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	327.45
PM7_COSMO_Volue_cubic_ang	422.67
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	3.254099724264706
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},7~{R},10~{S},11~{S},14~{R},16~{R},17~{S},20~{R},21~{R})-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2^{2,10}.0^{3,9}.0^{5,7}.0^{12,18}.0^{14,16}]docosa-3(9),12(18)-diene-8,13-dione
SMILES	C12=C(C3C4C5=C(C(=O)C6C(C5O)O6)C(C1C(O3)C)C(O4)C)C(C7C(C2=O)O7)O
Canonical_SMILES	C[C@H]1O[C@@H]2[C@H]3O[C@@H]([C@@H]([C@H]1C1=C2[C@H](O)[C@@H]2[C@H](C1=O)O2)C1=C3[C@H](O)[C@@H]2[C@H](C1=O)O2)C
InChI	1/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3
InChI_3D	1S/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3-,4-,5+,6+,13+,14+,15+,16+,17+,18+,19-,20-/m1/s1
AuxInfo	1/0/N:19,20,17,18,7,8,1,2,3,4,5,6,11,12,9,10,13,14,15,16,21,22,27,28,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s1;s2s7;s3;s4s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s17;s18;d5;d6;s9s17;s10s18;s13s15;s14s16;s11;s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s27;s28;/rC:;1.7071,-1.7071,0;-.7071,-.7071,0;1,-2.4142,0;.9659,-.2588,0;2.673,-1.9659,0;1,0,0;1.7071,-.7071,0;-.7071,-1.7071,0;0,-2.4142,0;-.4483,-1.673,0;1.2588,-3.3801,0;1.2247,-1.2247,0;2.9319,-2.9319,0;.5176,-1.9319,0;2.2247,-3.639,0;1.5,.866,0;2.5731,-.2071,0;2.8406,1.9909,0;3.2159,.5589,0;1.673,.4483,0;3.3801,-1.2588,0;1,1.7321,0;3.4392,-.7071,0;1.4836,-2.1907,0;3.1907,-3.8978,0;-.6008,-3.4164,0;1.1063,-5.1235,0;.8087,-.4619,0;1.2452,-.8984,0;-.2452,-1.5158,0;.25,-2.8472,0;-.9464,-1.7166,0;.7607,-3.4237,0;.8712,-1.5783,0;3.4148,-2.8024,0;.3882,-1.4489,0;2.0953,-4.1219,0;1.883,.5446,0;2.2517,.1759,0;2.5192,2.3739,0;3.162,1.6079,0;3.2236,2.3123,0;3.5989,.2375,0;2.8329,.8803,0;3.5373,.942,0;-1.054,-3.6277,0;.6531,-5.3348,0;
Duplicates	ChEBI32956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32956.sdf