CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37394 (12062)

Formula C₂₂H₂₄O₈

MW 416.43

InChIKey UNWCWBJEKCTIML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.5064

PSA 92.68

MR 105.802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.42769

PM7_Total_Energy_ev -5386.39142

PM7_Electronic_Energy_ev -45820.17322

PM7_Dipole_Debye 5.51551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 392.69

PM7_COSMO_Volue_cubic_ang 483.8

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 2.504638155629519

OPENEYE_Name (3~{S},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(~{S})-hydroxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one

SMILES c1cc2c(cc1CC3COC(=O)C3C(c4cc(c(c(c4)OC)OC)OC)O)OCO2

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2)O

InChI 1/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3

InChI_3D 1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1

AuxInfo 1/0/N:18,19,20,1,2,21,3,4,5,14,15,6,7,17,8,9,10,11,16,22,12,13,27,23,28,29,30,26,24,25/E:(1,2)(8,9)(17,18)(25,26)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;;;s6s17;s7s16;d13;s8s15;s9s15;s13s14;s22;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s27;/rC:;.868,.5079,0;.868,-1.5037,0;-2.082,-5.0422,0;-3.3739,-3.884,0;0,-1.0058,0;-2.3959,-4.0927,0;1.736,0,0;1.736,-1.0071,0;-2.7531,-5.7907,0;-4.0449,-4.6325,0;-3.7379,-5.5896,0;-3.339,-2.181,0;-2.1386,-1.0935,0;3.2858,-.5036,0;-2.4729,-2.6806,0;-1.7306,-2.0082,0;-1.46,-6.9431,0;-5.6926,-5.1664,0;-4.0944,-7.2846,0;-.8653,-1.507,0;-1.7283,-3.3481,0;-4.2512,-2.5908,0;2.6938,.311,0;2.6938,-1.3184,0;-3.1374,-1.2011,0;-.9837,-4.0157,0;-2.4392,-6.7401,0;-5.0229,-4.4238,0;-4.4054,-6.3342,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.5926,-5.1444,0;-3.5287,-3.4086,0;-2.2435,-.6046,0;-1.6632,-.9384,0;3.6573,-.169,0;3.6574,-.8382,0;-2.7663,-3.0855,0;-1.4359,-2.4121,0;-1.5615,-7.4327,0;-1.3585,-6.4535,0;-.9704,-7.0445,0;-5.3213,-5.5012,0;-6.0639,-4.8315,0;-6.0275,-5.5377,0;-3.6192,-7.129,0;-4.5696,-7.4401,0;-3.9389,-7.7598,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.3945,-2.9759,0;-.5085,-3.8602,0;

Duplicates ChEBI37394

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37394.sdf

Formula	C₂₂H₂₄O₈
MW	416.43
InChIKey	UNWCWBJEKCTIML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.5064
PSA	92.68
MR	105.802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.42769
PM7_Total_Energy_ev	-5386.39142
PM7_Electronic_Energy_ev	-45820.17322
PM7_Dipole_Debye	5.51551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	392.69
PM7_COSMO_Volue_cubic_ang	483.8
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	2.504638155629519
OPENEYE_Name	(3~{S},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(~{S})-hydroxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc2c(cc1CC3COC(=O)C3C(c4cc(c(c(c4)OC)OC)OC)O)OCO2
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2)O
InChI	1/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3
InChI_3D	1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1
AuxInfo	1/0/N:18,19,20,1,2,21,3,4,5,14,15,6,7,17,8,9,10,11,16,22,12,13,27,23,28,29,30,26,24,25/E:(1,2)(8,9)(17,18)(25,26)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;;;s6s17;s7s16;d13;s8s15;s9s15;s13s14;s22;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s27;/rC:;.868,.5079,0;.868,-1.5037,0;-2.082,-5.0422,0;-3.3739,-3.884,0;0,-1.0058,0;-2.3959,-4.0927,0;1.736,0,0;1.736,-1.0071,0;-2.7531,-5.7907,0;-4.0449,-4.6325,0;-3.7379,-5.5896,0;-3.339,-2.181,0;-2.1386,-1.0935,0;3.2858,-.5036,0;-2.4729,-2.6806,0;-1.7306,-2.0082,0;-1.46,-6.9431,0;-5.6926,-5.1664,0;-4.0944,-7.2846,0;-.8653,-1.507,0;-1.7283,-3.3481,0;-4.2512,-2.5908,0;2.6938,.311,0;2.6938,-1.3184,0;-3.1374,-1.2011,0;-.9837,-4.0157,0;-2.4392,-6.7401,0;-5.0229,-4.4238,0;-4.4054,-6.3342,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.5926,-5.1444,0;-3.5287,-3.4086,0;-2.2435,-.6046,0;-1.6632,-.9384,0;3.6573,-.169,0;3.6574,-.8382,0;-2.7663,-3.0855,0;-1.4359,-2.4121,0;-1.5615,-7.4327,0;-1.3585,-6.4535,0;-.9704,-7.0445,0;-5.3213,-5.5012,0;-6.0639,-4.8315,0;-6.0275,-5.5377,0;-3.6192,-7.129,0;-4.5696,-7.4401,0;-3.9389,-7.7598,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.3945,-2.9759,0;-.5085,-3.8602,0;
Duplicates	ChEBI37394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37394.sdf