CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8206 (3664)

Formula C₁₅H₁₆O₆

MW 292.29

InChIKey PIMZUZSSNYHVCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.062

PSA 85.36

MR 67.8078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.81659

PM7_Total_Energy_ev -3828.11042

PM7_Electronic_Energy_ev -29237.0494

PM7_Dipole_Debye 6.83149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.342

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 256.73

PM7_COSMO_Volue_cubic_ang 321.7

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 10.342

PM7_Energy_Gap_ev 10.58

PM7_Global_Hardness_ev 5.29

PM7_Global_Softness_ev 0.1890359168241966

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.3225

PM7_Electrophilicity_ev 2.412353875236295

OPENEYE_Name (1~{R},3~{R},5~{S},8~{S},9~{R},12~{S},13~{R},14~{R})-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione

SMILES C1(=O)C2C(C(O1)C3C4(C2(CC5C4(O5)C(=O)O3)O)C)C(=C)C

Canonical_SMILES CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O

InChI 1/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3

InChI_3D 1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:3,14,15,5,4,8,7,6,9,10,1,2,12,13,11,16,17,21,18,19,20/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;d3;;s1;s4s6;s5;s7;s9;s2s8;s10s11;s5s6s12;s4;s12;d1;d2;s1s9;s2s10;s8s11;s13;s3;s3;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s21;/rC:1.0395,0,0;-1.9765,2.9062,0;1.2966,-3.6926,0;1.6395,-2.7532,0;3.0238,1.4462,0;1.7602,-.6933,0;.516,-1.4115,0;3.0299,2.8955,0;-.7253,-.6901,0;-.7251,.7386,0;.5253,2.9062,0;.5191,1.4568,0;1.7634,.7463,0;2.6245,-2.5806,0;-.3458,1.9587,0;1.4132,.9275,0;-2.6836,3.6133,0;;-1.9765,1.4568,0;1.7767,3.6297,0;3.2706,-.143,0;1.6176,-4.0759,0;.8041,-3.7789,0;3.5169,1.5289,0;3.1889,.9742,0;1.3999,-.3467,0;.1939,-1.7939,0;3.4642,3.1432,0;-1.1587,-.9395,0;-1.1578,.4881,0;2.5382,-2.0881,0;2.7108,-3.073,0;3.117,-2.4942,0;-.0949,2.3912,0;-.5968,1.5262,0;-.7783,2.2096,0;3.2658,-.643,0;

Duplicates ChEBI8206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8206.sdf

Formula	C₁₅H₁₆O₆
MW	292.29
InChIKey	PIMZUZSSNYHVCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.062
PSA	85.36
MR	67.8078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.81659
PM7_Total_Energy_ev	-3828.11042
PM7_Electronic_Energy_ev	-29237.0494
PM7_Dipole_Debye	6.83149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.342
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	256.73
PM7_COSMO_Volue_cubic_ang	321.7
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	10.342
PM7_Energy_Gap_ev	10.58
PM7_Global_Hardness_ev	5.29
PM7_Global_Softness_ev	0.1890359168241966
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.3225
PM7_Electrophilicity_ev	2.412353875236295
OPENEYE_Name	(1~{R},3~{R},5~{S},8~{S},9~{R},12~{S},13~{R},14~{R})-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione
SMILES	C1(=O)C2C(C(O1)C3C4(C2(CC5C4(O5)C(=O)O3)O)C)C(=C)C
Canonical_SMILES	CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O
InChI	1/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3
InChI_3D	1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:3,14,15,5,4,8,7,6,9,10,1,2,12,13,11,16,17,21,18,19,20/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;d3;;s1;s4s6;s5;s7;s9;s2s8;s10s11;s5s6s12;s4;s12;d1;d2;s1s9;s2s10;s8s11;s13;s3;s3;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s21;/rC:1.0395,0,0;-1.9765,2.9062,0;1.2966,-3.6926,0;1.6395,-2.7532,0;3.0238,1.4462,0;1.7602,-.6933,0;.516,-1.4115,0;3.0299,2.8955,0;-.7253,-.6901,0;-.7251,.7386,0;.5253,2.9062,0;.5191,1.4568,0;1.7634,.7463,0;2.6245,-2.5806,0;-.3458,1.9587,0;1.4132,.9275,0;-2.6836,3.6133,0;;-1.9765,1.4568,0;1.7767,3.6297,0;3.2706,-.143,0;1.6176,-4.0759,0;.8041,-3.7789,0;3.5169,1.5289,0;3.1889,.9742,0;1.3999,-.3467,0;.1939,-1.7939,0;3.4642,3.1432,0;-1.1587,-.9395,0;-1.1578,.4881,0;2.5382,-2.0881,0;2.7108,-3.073,0;3.117,-2.4942,0;-.0949,2.3912,0;-.5968,1.5262,0;-.7783,2.2096,0;3.2658,-.643,0;
Duplicates	ChEBI8206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8206.sdf