CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3222 (1125)

Formula C₂₂H₂₆O₆

MW 386.44

InChIKey VJMJISPSGHVBBU-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 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.4889

PSA 55.38

MR 104.44

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.64292

PM7_Total_Energy_ev -4822.75131

PM7_Electronic_Energy_ev -38547.72647

PM7_Dipole_Debye 2.60983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 405.19

PM7_COSMO_Volue_cubic_ang 464.51

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.343784439359268

OPENEYE_Name 5-[[(3~{S},4~{S})-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole

SMILES c1cc2c(cc1CC3COCC3Cc4cc(c(c(c4)OC)OC)OC)OCO2

Canonical_SMILES COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC

InChI 1/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3

InChI_3D 1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,21,22,3,4,5,13,14,15,6,7,16,17,8,9,10,11,12,26,27,28,25,23,24/E:(1,2)(9,10)(20,21)(23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;;;s6s16;s7s17;s8s15;s9s15;s13s14;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;.868,.5079,0;.868,-1.5037,0;-2.618,1.8869,0;-4.3148,1.525,0;0,-1.0058,0;-3.3626,1.2194,0;1.736,0,0;1.736,-1.0071,0;-2.8276,2.87,0;-4.5245,2.5081,0;-3.7819,3.1856,0;-3.123,-3.053,0;-3.7852,-1.5747,0;3.2858,-.5036,0;-2.3796,-2.3841,0;-2.7891,-1.4702,0;-1.1326,3.2262,0;-5.6881,3.7911,0;-3.2478,4.8332,0;-.8653,-1.507,0;-3.1541,.2414,0;2.6938,.311,0;2.6938,-1.3184,0;-3.9922,-2.5577,0;-2.0829,3.5374,0;-5.4766,2.8137,0;-3.9905,4.1636,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.1426,1.732,0;-4.6857,1.1896,0;-2.7508,-3.3869,0;-3.4154,-3.4586,0;-4.2825,-1.523,0;-3.7854,-1.0747,0;3.6573,-.169,0;3.6574,-.8382,0;-2.0855,-2.7885,0;-2.3138,-1.3149,0;-1.2882,2.751,0;-.977,3.7014,0;-.6574,3.0706,0;-5.1994,3.8968,0;-6.1768,3.6853,0;-5.7938,4.2798,0;-2.913,4.4618,0;-3.5826,5.2045,0;-2.8764,5.168,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.6651,.3456,0;-3.6431,.1371,0;

Duplicates ChEBI3222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3222.sdf

Formula	C₂₂H₂₆O₆
MW	386.44
InChIKey	VJMJISPSGHVBBU-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	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.4889
PSA	55.38
MR	104.44
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.64292
PM7_Total_Energy_ev	-4822.75131
PM7_Electronic_Energy_ev	-38547.72647
PM7_Dipole_Debye	2.60983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	405.19
PM7_COSMO_Volue_cubic_ang	464.51
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.343784439359268
OPENEYE_Name	5-[[(3~{S},4~{S})-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole
SMILES	c1cc2c(cc1CC3COCC3Cc4cc(c(c(c4)OC)OC)OC)OCO2
Canonical_SMILES	COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC
InChI	1/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3
InChI_3D	1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,21,22,3,4,5,13,14,15,6,7,16,17,8,9,10,11,12,26,27,28,25,23,24/E:(1,2)(9,10)(20,21)(23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;;;s6s16;s7s17;s8s15;s9s15;s13s14;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;.868,.5079,0;.868,-1.5037,0;-2.618,1.8869,0;-4.3148,1.525,0;0,-1.0058,0;-3.3626,1.2194,0;1.736,0,0;1.736,-1.0071,0;-2.8276,2.87,0;-4.5245,2.5081,0;-3.7819,3.1856,0;-3.123,-3.053,0;-3.7852,-1.5747,0;3.2858,-.5036,0;-2.3796,-2.3841,0;-2.7891,-1.4702,0;-1.1326,3.2262,0;-5.6881,3.7911,0;-3.2478,4.8332,0;-.8653,-1.507,0;-3.1541,.2414,0;2.6938,.311,0;2.6938,-1.3184,0;-3.9922,-2.5577,0;-2.0829,3.5374,0;-5.4766,2.8137,0;-3.9905,4.1636,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.1426,1.732,0;-4.6857,1.1896,0;-2.7508,-3.3869,0;-3.4154,-3.4586,0;-4.2825,-1.523,0;-3.7854,-1.0747,0;3.6573,-.169,0;3.6574,-.8382,0;-2.0855,-2.7885,0;-2.3138,-1.3149,0;-1.2882,2.751,0;-.977,3.7014,0;-.6574,3.0706,0;-5.1994,3.8968,0;-6.1768,3.6853,0;-5.7938,4.2798,0;-2.913,4.4618,0;-3.5826,5.2045,0;-2.8764,5.168,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.6651,.3456,0;-3.6431,.1371,0;
Duplicates	ChEBI3222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3222.sdf