CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8330 (3724)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey KDORDIOOUCRJPK-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 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 0.79

logP 1.1303

PSA 85.36

MR 86.2258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.87606

PM7_Total_Energy_ev -4400.89643

PM7_Electronic_Energy_ev -36579.06184

PM7_Dipole_Debye 3.03909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 318.7

PM7_COSMO_Volue_cubic_ang 393.3

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -5.7375

PM7_Electronigativity_ev 5.7375

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 3.6298275719483954

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R},6~{R},9~{R},12~{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-10,15-diene-7,14-dione

SMILES C1=C2C(=CC3C4C2(C5C(O5)C(C4(C(=O)O3)C)O)C)C(OC1=O)C(C)C

Canonical_SMILES O=C1O[C@H](C(C)C)C2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)[C@H]1O[C@H]1[C@@H]([C@]4(C)C(=O)O3)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/h5-7,10,12-16,21H,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/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,15,16,2,1,19,4,3,7,5,8,10,9,12,11,6,13,14,20,25,21,23,22,24/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s2;s4;s7;;s10;s10;s3s9s11;s6s9s12;s13;s14;;;s8s17s18;d5;d6;s5s8;s6s7;s10s11;s12;s1;s2;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;/rC:;-.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,0,0;-3.309,-2.6831,0;-1.5,-2.5981,0;1,-1.7321,0;-2,-1.7321,0;-3,0,0;-2,0,0;-3.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;-.625,.6495,0;-4.7404,-1.915,0;2.9865,-1.3909,0;3.5842,-2.6726,0;2.6445,-2.3306,0;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;-.25,-3.0311,0;-1.2966,-3.0548,0;.9132,-2.2245,0;-1.5,-1.7321,0;-3.433,.25,0;-2.25,-.433,0;-3.883,-1.1874,0;-1.058,.8995,0;-.192,.3995,0;-.375,1.0825,0;-4.6881,-2.4122,0;-4.7927,-1.4177,0;-5.2377,-1.9672,0;2.5166,-1.2199,0;3.4563,-1.5619,0;3.1575,-.921,0;3.7552,-2.2028,0;3.4131,-3.1425,0;4.054,-2.8436,0;2.4735,-2.8004,0;-5.3104,.0878,0;

Duplicates ChEBI8330

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8330.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	KDORDIOOUCRJPK-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	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	0.79
logP	1.1303
PSA	85.36
MR	86.2258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.87606
PM7_Total_Energy_ev	-4400.89643
PM7_Electronic_Energy_ev	-36579.06184
PM7_Dipole_Debye	3.03909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	318.7
PM7_COSMO_Volue_cubic_ang	393.3
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-5.7375
PM7_Electronigativity_ev	5.7375
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	3.6298275719483954
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R},6~{R},9~{R},12~{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-10,15-diene-7,14-dione
SMILES	C1=C2C(=CC3C4C2(C5C(O5)C(C4(C(=O)O3)C)O)C)C(OC1=O)C(C)C
Canonical_SMILES	O=C1O[C@H](C(C)C)C2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)[C@H]1O[C@H]1[C@@H]([C@]4(C)C(=O)O3)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/h5-7,10,12-16,21H,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/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,15,16,2,1,19,4,3,7,5,8,10,9,12,11,6,13,14,20,25,21,23,22,24/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s2;s4;s7;;s10;s10;s3s9s11;s6s9s12;s13;s14;;;s8s17s18;d5;d6;s5s8;s6s7;s10s11;s12;s1;s2;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;/rC:;-.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,0,0;-3.309,-2.6831,0;-1.5,-2.5981,0;1,-1.7321,0;-2,-1.7321,0;-3,0,0;-2,0,0;-3.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;-.625,.6495,0;-4.7404,-1.915,0;2.9865,-1.3909,0;3.5842,-2.6726,0;2.6445,-2.3306,0;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;-.25,-3.0311,0;-1.2966,-3.0548,0;.9132,-2.2245,0;-1.5,-1.7321,0;-3.433,.25,0;-2.25,-.433,0;-3.883,-1.1874,0;-1.058,.8995,0;-.192,.3995,0;-.375,1.0825,0;-4.6881,-2.4122,0;-4.7927,-1.4177,0;-5.2377,-1.9672,0;2.5166,-1.2199,0;3.4563,-1.5619,0;3.1575,-.921,0;3.7552,-2.2028,0;3.4131,-3.1425,0;4.054,-2.8436,0;2.4735,-2.8004,0;-5.3104,.0878,0;
Duplicates	ChEBI8330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8330.sdf