CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4553 (1814)

Formula C₂₂H₂₄O₇

MW 400.43

InChIKey GMLDZDDTZKXJLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.0155

PSA 72.45

MR 104.64

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.68038

PM7_Total_Energy_ev -5091.20923

PM7_Electronic_Energy_ev -44774.85913

PM7_Dipole_Debye 3.51998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 480.32

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.349253777040174

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

SMILES c1cc2c(cc1CC3COC(=O)C3Cc4cc(c(c(c4)OC)OC)OC)OCO2

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

InChI 1/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3

InChI_3D 1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1

AuxInfo 1/0/N:18,19,20,1,2,22,21,3,4,5,14,15,6,7,17,16,8,9,10,11,12,13,23,27,28,29,26,24,25/E:(1,2)(9,10)(19,20)(24,25)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;;;s7s16;s6s17;d13;s8s15;s9s15;s13s14;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;s22;/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;-1.7283,-3.3481,0;-.8653,-1.507,0;-4.2512,-2.5908,0;2.6938,.311,0;2.6938,-1.3184,0;-3.1374,-1.2011,0;-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;-1.3945,-2.9759,0;-1.356,-3.6819,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;

Duplicates ChEBI4553

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4553.sdf

Formula	C₂₂H₂₄O₇
MW	400.43
InChIKey	GMLDZDDTZKXJLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.0155
PSA	72.45
MR	104.64
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.68038
PM7_Total_Energy_ev	-5091.20923
PM7_Electronic_Energy_ev	-44774.85913
PM7_Dipole_Debye	3.51998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	480.32
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.349253777040174
OPENEYE_Name	(3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc2c(cc1CC3COC(=O)C3Cc4cc(c(c(c4)OC)OC)OC)OCO2
Canonical_SMILES	COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC
InChI	1/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3
InChI_3D	1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
AuxInfo	1/0/N:18,19,20,1,2,22,21,3,4,5,14,15,6,7,17,16,8,9,10,11,12,13,23,27,28,29,26,24,25/E:(1,2)(9,10)(19,20)(24,25)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;;;s7s16;s6s17;d13;s8s15;s9s15;s13s14;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;s22;/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;-1.7283,-3.3481,0;-.8653,-1.507,0;-4.2512,-2.5908,0;2.6938,.311,0;2.6938,-1.3184,0;-3.1374,-1.2011,0;-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;-1.3945,-2.9759,0;-1.356,-3.6819,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;
Duplicates	ChEBI4553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4553.sdf