CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23 (54)

Formula C₂₂H₂₆O₆

MW 386.44

InChIKey PEUUVVGQIVMSAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.7962

PSA 55.38

MR 103.84

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.41313

PM7_Total_Energy_ev -4822.78271

PM7_Electronic_Energy_ev -39043.52575

PM7_Dipole_Debye 1.32419

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 406.57

PM7_COSMO_Volue_cubic_ang 459.22

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.132

PM7_Electronigativity_ev 4.132

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 1.9875930151338765

OPENEYE_Name (3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3,6-bis(3,4-dimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan

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

Canonical_SMILES COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC

InChI 1/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3

InChI_3D 1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,13,14,7,8,17,18,9,10,11,12,15,16,25,26,27,28,23,24/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)(27,28)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;;;;;s14s15;s13s16;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.1457,.8131,0;-4.237,-.7781,0;2.0153,1.307,0;-5.1102,-1.2656,0;.2845,2.3194,0;-3.3868,-2.2906,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0195,2.3122,0;-5.1217,-2.2707,0;1.1541,2.8235,0;-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;3.7515,2.2998,0;-6.8536,-2.2457,0;2.0264,4.3199,0;-3.4114,-4.2982,0;;-3.084,.0206,0;2.889,2.806,0;-5.9949,-2.7581,0;1.1583,3.8235,0;-4.2716,-3.7883,0;1.1436,.3131,0;-4.2313,-.2781,0;2.4469,1.0546,0;-5.5399,-1.01,0;-.1482,2.57,0;-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;3.4984,1.8686,0;4.0046,2.7311,0;4.1827,2.0468,0;-6.5974,-1.8163,0;-7.1098,-2.6751,0;-7.283,-1.9895,0;1.7782,4.7539,0;2.2746,3.8858,0;2.4604,4.5681,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;

Duplicates ChEBI23

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI23.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI23.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI23.sdf

Formula	C₂₂H₂₆O₆
MW	386.44
InChIKey	PEUUVVGQIVMSAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.7962
PSA	55.38
MR	103.84
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.41313
PM7_Total_Energy_ev	-4822.78271
PM7_Electronic_Energy_ev	-39043.52575
PM7_Dipole_Debye	1.32419
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	406.57
PM7_COSMO_Volue_cubic_ang	459.22
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.132
PM7_Electronigativity_ev	4.132
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	1.9875930151338765
OPENEYE_Name	(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3,6-bis(3,4-dimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan
SMILES	c1cc(c(cc1C2C3COC(C3CO2)c4ccc(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC
InChI	1/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3
InChI_3D	1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,13,14,7,8,17,18,9,10,11,12,15,16,25,26,27,28,23,24/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)(27,28)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;;;;;s14s15;s13s16;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.1457,.8131,0;-4.237,-.7781,0;2.0153,1.307,0;-5.1102,-1.2656,0;.2845,2.3194,0;-3.3868,-2.2906,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0195,2.3122,0;-5.1217,-2.2707,0;1.1541,2.8235,0;-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;3.7515,2.2998,0;-6.8536,-2.2457,0;2.0264,4.3199,0;-3.4114,-4.2982,0;;-3.084,.0206,0;2.889,2.806,0;-5.9949,-2.7581,0;1.1583,3.8235,0;-4.2716,-3.7883,0;1.1436,.3131,0;-4.2313,-.2781,0;2.4469,1.0546,0;-5.5399,-1.01,0;-.1482,2.57,0;-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;3.4984,1.8686,0;4.0046,2.7311,0;4.1827,2.0468,0;-6.5974,-1.8163,0;-7.1098,-2.6751,0;-7.283,-1.9895,0;1.7782,4.7539,0;2.2746,3.8858,0;2.4604,4.5681,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;
Duplicates	ChEBI23
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI23.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI23.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI23.sdf