CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5606 (2384)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey WXJASYTWXBVSQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

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 0.6

logP 1.2668

PSA 89.27

MR 87.4518

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.61806

PM7_Total_Energy_ev -4401.32002

PM7_Electronic_Energy_ev -36511.80788

PM7_Dipole_Debye 3.89861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 320.99

PM7_COSMO_Volue_cubic_ang 393.4

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 3.00992228673515

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R},6~{R},9~{R},17~{R})-5-hydroxy-12-isopropyl-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.0^{2,4}.0^{6,17}.0^{11,16}]heptadeca-11,15-diene-7,14-dione

SMILES c1c2c(c(oc1=O)C(C)C)CC3C4C2(C5C(O5)C(C4(C(=O)O3)C)O)C

Canonical_SMILES O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1[C@@H](C2)OC3=O)C)O

InChI 1/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3

InChI_3D 1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,15,16,7,1,19,3,2,9,5,4,10,8,12,11,6,13,14,20,25,21,23,22,24/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s3;;s7s8;;s10;s10;s2s8s11;s6s8s12;s13;s14;;;s4s17s18;d5;d6;s4s5;s6s9;s10s11;s12;s1;s7;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-3.309,-2.6831,0;-.5,-2.5981,0;-2,-1.7321,0;-1.5,-2.5981,0;-3,0,0;-2,0,0;-3.5,-.866,0;-1.5,-.866,0;-3,-1.732,0;-.625,.6495,0;-4.7404,-1.915,0;2.366,-2.0981,0;2,-3.4641,0;1.5,-2.5981,0;1.5,.866,0;-4.2601,-2.9921,0;1.5,-.866,0;-2.5,-3.2709,0;-2.5,.866,0;-4.8406,.2589,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-1.5,-1.7321,0;-1.2966,-3.0548,0;-3.433,.25,0;-2.25,-.433,0;-3.883,-1.1874,0;-1.058,.8995,0;-.375,1.0825,0;-.192,.3995,0;-4.6881,-2.4122,0;-4.7927,-1.4177,0;-5.2377,-1.9672,0;2.116,-1.6651,0;2.616,-2.5311,0;2.799,-1.8481,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;1.067,-2.8481,0;-5.3104,.0878,0;

Duplicates ChEBI5606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5606.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	WXJASYTWXBVSQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
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	0.6
logP	1.2668
PSA	89.27
MR	87.4518
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.61806
PM7_Total_Energy_ev	-4401.32002
PM7_Electronic_Energy_ev	-36511.80788
PM7_Dipole_Debye	3.89861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	320.99
PM7_COSMO_Volue_cubic_ang	393.4
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	3.00992228673515
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R},6~{R},9~{R},17~{R})-5-hydroxy-12-isopropyl-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.0^{2,4}.0^{6,17}.0^{11,16}]heptadeca-11,15-diene-7,14-dione
SMILES	c1c2c(c(oc1=O)C(C)C)CC3C4C2(C5C(O5)C(C4(C(=O)O3)C)O)C
Canonical_SMILES	O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1[C@@H](C2)OC3=O)C)O
InChI	1/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3
InChI_3D	1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,15,16,7,1,19,3,2,9,5,4,10,8,12,11,6,13,14,20,25,21,23,22,24/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s3;;s7s8;;s10;s10;s2s8s11;s6s8s12;s13;s14;;;s4s17s18;d5;d6;s4s5;s6s9;s10s11;s12;s1;s7;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-3.309,-2.6831,0;-.5,-2.5981,0;-2,-1.7321,0;-1.5,-2.5981,0;-3,0,0;-2,0,0;-3.5,-.866,0;-1.5,-.866,0;-3,-1.732,0;-.625,.6495,0;-4.7404,-1.915,0;2.366,-2.0981,0;2,-3.4641,0;1.5,-2.5981,0;1.5,.866,0;-4.2601,-2.9921,0;1.5,-.866,0;-2.5,-3.2709,0;-2.5,.866,0;-4.8406,.2589,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-1.5,-1.7321,0;-1.2966,-3.0548,0;-3.433,.25,0;-2.25,-.433,0;-3.883,-1.1874,0;-1.058,.8995,0;-.375,1.0825,0;-.192,.3995,0;-4.6881,-2.4122,0;-4.7927,-1.4177,0;-5.2377,-1.9672,0;2.116,-1.6651,0;2.616,-2.5311,0;2.799,-1.8481,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;1.067,-2.8481,0;-5.3104,.0878,0;
Duplicates	ChEBI5606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5606.sdf