CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40 (72)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey HGXBRUKMWQGOIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.1902

PSA 77.38

MR 94.902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.30898

PM7_Total_Energy_ev -4523.74903

PM7_Electronic_Energy_ev -34794.03248

PM7_Dipole_Debye 1.29458

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 369.43

PM7_COSMO_Volue_cubic_ang 418.54

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.1979261436016215

OPENEYE_Name 4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol

SMILES c1cc(c(cc1C2C3COC(C3CO2)c4ccc(c(c4)OC)O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O

InChI 1/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3

InChI_3D 1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,13,14,7,8,17,18,9,10,11,12,15,16,23,24,25,26,21,22/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)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;;;s14s15;s13s16;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:.2845,2.3143,0;-4.237,-.7781,0;1.1497,2.8157,0;-5.1102,-1.2656,0;1.1502,.8105,0;-3.3868,-2.2906,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0196,2.312,0;-5.1217,-2.2707,0;2.0242,1.3068,0;-4.2601,-2.7883,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;2.8883,-.1943,0;-3.4114,-4.2982,0;;-3.084,.0206,0;2.8848,2.8134,0;-5.9949,-2.7581,0;2.8896,.8057,0;-4.2716,-3.7883,0;-.1482,2.5648,0;-4.2313,-.2781,0;1.1496,3.3157,0;-5.5399,-1.01,0;1.1481,.3105,0;-2.956,-2.5443,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;3.3883,-.1949,0;2.3883,-.1936,0;2.8877,-.6943,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;2.8839,3.3134,0;-6.4242,-2.5019,0;

Duplicates ChEBI40;ChEBI67245;ChEBI132821

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI40.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI40.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI40.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	HGXBRUKMWQGOIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.1902
PSA	77.38
MR	94.902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.30898
PM7_Total_Energy_ev	-4523.74903
PM7_Electronic_Energy_ev	-34794.03248
PM7_Dipole_Debye	1.29458
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	369.43
PM7_COSMO_Volue_cubic_ang	418.54
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.1979261436016215
OPENEYE_Name	4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C2C3COC(C3CO2)c4ccc(c(c4)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O
InChI	1/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3
InChI_3D	1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,13,14,7,8,17,18,9,10,11,12,15,16,23,24,25,26,21,22/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)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;;;s14s15;s13s16;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:.2845,2.3143,0;-4.237,-.7781,0;1.1497,2.8157,0;-5.1102,-1.2656,0;1.1502,.8105,0;-3.3868,-2.2906,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0196,2.312,0;-5.1217,-2.2707,0;2.0242,1.3068,0;-4.2601,-2.7883,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;2.8883,-.1943,0;-3.4114,-4.2982,0;;-3.084,.0206,0;2.8848,2.8134,0;-5.9949,-2.7581,0;2.8896,.8057,0;-4.2716,-3.7883,0;-.1482,2.5648,0;-4.2313,-.2781,0;1.1496,3.3157,0;-5.5399,-1.01,0;1.1481,.3105,0;-2.956,-2.5443,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;3.3883,-.1949,0;2.3883,-.1936,0;2.8877,-.6943,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;2.8839,3.3134,0;-6.4242,-2.5019,0;
Duplicates	ChEBI40;ChEBI67245;ChEBI132821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI40.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI40.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI40.sdf