CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8278 (3709)

Formula C₁₉H₂₂O₉

MW 394.38

InChIKey LCHSSOYHOCFOEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP -1.5712

PSA 138.35

MR 88.0704

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.61236

PM7_Total_Energy_ev -5285.21012

PM7_Electronic_Energy_ev -45543.0444

PM7_Dipole_Debye 4.6256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 332.33

PM7_COSMO_Volue_cubic_ang 424.18

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -5.728

PM7_Electronigativity_ev 5.728

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 3.388061131763734

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R},10~{S},11~{R},13~{S},14~{R},15~{R},18~{R})-5-[(1~{R})-1,2-dihydroxy-1-methyl-ethyl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{11,13}.0^{15,18}]octadec-8-ene-7,16-dione

SMILES C1=C2C3(C4C(C5C2(O5)C(OC1=O)C(C)(CO)O)OC(=O)C4(C(C6C3O6)O)C)C

Canonical_SMILES OC[C@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O)C)(O)C

InChI 1/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3

InChI_3D 1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1

AuxInfo 1/0/N:17,15,16,1,18,2,3,6,7,5,10,8,9,11,4,19,12,14,13,27,20,26,21,28,22,24,23,25/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s6;s7;;s2s5s8;s2s9s11;s4s5s10;s12;s14;;;s11s17s18;d3;d4;s3s11;s4s6;s7s8;s9s13;s10;s18;s19;s1;s5;s6;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s26;s27;s28;/rC:;-.5,.866,0;1,0,0;-3.0827,2.9345,0;-2,1.7321,0;-1.5,2.5981,0;-3.3383,.2458,0;-2.3601,.0379,0;-.5,2.5981,0;-3.6473,1.1968,0;1,1.732,0;-1.5,.866,0;0,1.7321,0;-2.9781,1.94,0;-1,0,0;-4.6425,2.4807,0;3.5842,2.6726,0;2.9865,1.3909,0;2.6445,2.3306,0;1.5,-.866,0;-3.9487,3.4345,0;1.5,.866,0;-2.1691,3.3412,0;-3.0292,-.7053,0;.5,2.5981,0;-5.1924,.3752,0;3.3285,.4512,0;2.3024,3.2703,0;-.25,-.433,0;-1.5,1.7321,0;-1.2966,3.0548,0;-3.8138,.0913,0;-2.5146,.5134,0;-.5,3.0981,0;-3.9551,1.5908,0;.9132,2.2245,0;-.567,.25,0;-.75,-.433,0;-1.433,-.25,0;-4.488,2.9563,0;-4.797,2.0052,0;-5.118,2.6353,0;3.4131,3.1424,0;3.7552,2.2028,0;4.054,2.8436,0;3.4563,1.5619,0;2.5166,1.2199,0;-5.6165,.6402,0;3.8209,.3644,0;2.6238,3.6533,0;

Duplicates ChEBI8278

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8278.sdf

Formula	C₁₉H₂₂O₉
MW	394.38
InChIKey	LCHSSOYHOCFOEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	-1.5712
PSA	138.35
MR	88.0704
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.61236
PM7_Total_Energy_ev	-5285.21012
PM7_Electronic_Energy_ev	-45543.0444
PM7_Dipole_Debye	4.6256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	332.33
PM7_COSMO_Volue_cubic_ang	424.18
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-5.728
PM7_Electronigativity_ev	5.728
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	3.388061131763734
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R},10~{S},11~{R},13~{S},14~{R},15~{R},18~{R})-5-[(1~{R})-1,2-dihydroxy-1-methyl-ethyl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{11,13}.0^{15,18}]octadec-8-ene-7,16-dione
SMILES	C1=C2C3(C4C(C5C2(O5)C(OC1=O)C(C)(CO)O)OC(=O)C4(C(C6C3O6)O)C)C
Canonical_SMILES	OC[C@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O)C)(O)C
InChI	1/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3
InChI_3D	1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1
AuxInfo	1/0/N:17,15,16,1,18,2,3,6,7,5,10,8,9,11,4,19,12,14,13,27,20,26,21,28,22,24,23,25/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s6;s7;;s2s5s8;s2s9s11;s4s5s10;s12;s14;;;s11s17s18;d3;d4;s3s11;s4s6;s7s8;s9s13;s10;s18;s19;s1;s5;s6;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s26;s27;s28;/rC:;-.5,.866,0;1,0,0;-3.0827,2.9345,0;-2,1.7321,0;-1.5,2.5981,0;-3.3383,.2458,0;-2.3601,.0379,0;-.5,2.5981,0;-3.6473,1.1968,0;1,1.732,0;-1.5,.866,0;0,1.7321,0;-2.9781,1.94,0;-1,0,0;-4.6425,2.4807,0;3.5842,2.6726,0;2.9865,1.3909,0;2.6445,2.3306,0;1.5,-.866,0;-3.9487,3.4345,0;1.5,.866,0;-2.1691,3.3412,0;-3.0292,-.7053,0;.5,2.5981,0;-5.1924,.3752,0;3.3285,.4512,0;2.3024,3.2703,0;-.25,-.433,0;-1.5,1.7321,0;-1.2966,3.0548,0;-3.8138,.0913,0;-2.5146,.5134,0;-.5,3.0981,0;-3.9551,1.5908,0;.9132,2.2245,0;-.567,.25,0;-.75,-.433,0;-1.433,-.25,0;-4.488,2.9563,0;-4.797,2.0052,0;-5.118,2.6353,0;3.4131,3.1424,0;3.7552,2.2028,0;4.054,2.8436,0;3.4563,1.5619,0;2.5166,1.2199,0;-5.6165,.6402,0;3.8209,.3644,0;2.6238,3.6533,0;
Duplicates	ChEBI8278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8278.sdf