CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193020_s0 (106484)

Formula C₂₂H₂₆O₇

MW 402.44

InChIKey MEIWPHMJWJAVIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.9111

PSA 75.61

MR 105.04

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.35291

PM7_Total_Energy_ev -5118.01329

PM7_Electronic_Energy_ev -42863.89991

PM7_Dipole_Debye 2.07886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 401.69

PM7_COSMO_Volue_cubic_ang 469.81

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.0230701738926093

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

SMILES c1cc(c(cc1C2C3COC(C3(CO2)O)c4ccc(c(c4)OC)OC)OC)OC

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

InChI 1/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3

InChI_3D 1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3/t15-,20-,21+,22-/m0/s1

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,13,14,7,8,17,9,10,11,12,15,16,18,25,26,27,28,29,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;;;;;s13s16;s14s15;s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-4.237,-.7781,0;1.7962,1.1863,0;-5.1102,-1.2656,0;2.6658,1.6802,0;-3.3868,-2.2906,0;.935,2.6927,0;-3.3753,-1.2855,0;.9308,1.6875,0;-5.1217,-2.2707,0;2.67,2.6854,0;-4.2601,-2.7883,0;1.8046,3.1967,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.8536,-2.2457,0;4.402,2.6731,0;-3.4114,-4.2982,0;2.6769,4.6931,0;;-3.084,.0206,0;-1.5327,2.2551,0;-5.9949,-2.7581,0;3.5396,3.1792,0;-4.2716,-3.7883,0;1.8088,4.1967,0;-4.2313,-.2781,0;1.7942,.6864,0;-5.5399,-1.01,0;3.0974,1.4278,0;-2.956,-2.5443,0;.5023,2.9432,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.7903,1.2735,0;-1.1434,-.2041,0;-6.5974,-1.8163,0;-7.1098,-2.6751,0;-7.283,-1.9895,0;4.1489,2.2418,0;4.6551,3.1043,0;4.8332,2.42,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;2.4287,5.1272,0;2.9251,4.259,0;3.111,4.9413,0;-1.0987,2.5033,0;

Duplicates ChEBI193020_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193020_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193020_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193020_s0.sdf

Formula	C₂₂H₂₆O₇
MW	402.44
InChIKey	MEIWPHMJWJAVIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.9111
PSA	75.61
MR	105.04
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.35291
PM7_Total_Energy_ev	-5118.01329
PM7_Electronic_Energy_ev	-42863.89991
PM7_Dipole_Debye	2.07886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	401.69
PM7_COSMO_Volue_cubic_ang	469.81
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.0230701738926093
OPENEYE_Name	(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-ol
SMILES	c1cc(c(cc1C2C3COC(C3(CO2)O)c4ccc(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1OC[C@@]2([C@H]1CO[C@@H]2c1ccc(c(c1)OC)OC)O
InChI	1/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3
InChI_3D	1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3/t15-,20-,21+,22-/m0/s1
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,13,14,7,8,17,9,10,11,12,15,16,18,25,26,27,28,29,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s15;s14s16s17;;;;;s13s16;s14s15;s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-4.237,-.7781,0;1.7962,1.1863,0;-5.1102,-1.2656,0;2.6658,1.6802,0;-3.3868,-2.2906,0;.935,2.6927,0;-3.3753,-1.2855,0;.9308,1.6875,0;-5.1217,-2.2707,0;2.67,2.6854,0;-4.2601,-2.7883,0;1.8046,3.1967,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.8536,-2.2457,0;4.402,2.6731,0;-3.4114,-4.2982,0;2.6769,4.6931,0;;-3.084,.0206,0;-1.5327,2.2551,0;-5.9949,-2.7581,0;3.5396,3.1792,0;-4.2716,-3.7883,0;1.8088,4.1967,0;-4.2313,-.2781,0;1.7942,.6864,0;-5.5399,-1.01,0;3.0974,1.4278,0;-2.956,-2.5443,0;.5023,2.9432,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.7903,1.2735,0;-1.1434,-.2041,0;-6.5974,-1.8163,0;-7.1098,-2.6751,0;-7.283,-1.9895,0;4.1489,2.2418,0;4.6551,3.1043,0;4.8332,2.42,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;2.4287,5.1272,0;2.9251,4.259,0;3.111,4.9413,0;-1.0987,2.5033,0;
Duplicates	ChEBI193020_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193020_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193020_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193020_s0.sdf