CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24 (56)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey QFUXQRHAJWXPGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.2288

PSA 46.15

MR 91.027

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.165

PM7_Total_Energy_ev -4201.09318

PM7_Electronic_Energy_ev -31929.09615

PM7_Dipole_Debye 2.28837

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 346.99

PM7_COSMO_Volue_cubic_ang 395.17

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.2110604433272396

OPENEYE_Name 5-[(2~{R},3~{R},4~{R},5~{R})-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole

SMILES c1cc2c(cc1C3C(C(C(O3)c4ccc5c(c4)OCO5)C)C)OCO2

Canonical_SMILES C[C@H]1[C@@H](O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI 1/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3

InChI_3D 1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,13,14,17,18,7,8,9,10,11,12,15,16,21,22,23,24,25/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)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s15;s16s17;s17;s18;s9s13;s10s14;s11s13;s12s14;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;-3.2232,-1.798,0;.868,.5079,0;-4.2231,-1.6904,0;.868,-1.5037,0;-3.3989,-3.5254,0;0,-1.0058,0;-2.8111,-2.7155,0;1.736,0,0;-4.8068,-2.5093,0;1.736,-1.0071,0;-4.3941,-3.428,0;3.2858,-.5036,0;-6.0142,-3.6037,0;-.8653,-1.507,0;-1.8164,-2.8182,0;-.2748,-2.314,0;-.8628,-3.1247,0;1.0277,-3.4828,0;-1.5708,-4.7251,0;2.6938,.311,0;-5.8079,-2.6181,0;2.6938,-1.3184,0;-5.1403,-4.1044,0;-1.8176,-1.8136,0;-.4337,.2487,0;-2.9294,-1.3934,0;.868,1.0079,0;-4.4279,-1.2343,0;.8677,-2.0037,0;-3.1938,-3.9814,0;3.6573,-.169,0;3.6574,-.8382,0;-6.4902,-3.4507,0;-6.2161,-4.0611,0;-1.0684,-1.0501,0;-1.9191,-3.3076,0;.0959,-1.9784,0;-.4294,-3.374,0;.6937,-3.8549,0;1.3616,-3.1106,0;1.3998,-3.8167,0;-2.028,-4.5228,0;-1.1135,-4.9273,0;-1.773,-5.1823,0;

Duplicates ChEBI24

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI24.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI24.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI24.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	QFUXQRHAJWXPGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.2288
PSA	46.15
MR	91.027
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.165
PM7_Total_Energy_ev	-4201.09318
PM7_Electronic_Energy_ev	-31929.09615
PM7_Dipole_Debye	2.28837
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	346.99
PM7_COSMO_Volue_cubic_ang	395.17
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.2110604433272396
OPENEYE_Name	5-[(2~{R},3~{R},4~{R},5~{R})-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole
SMILES	c1cc2c(cc1C3C(C(C(O3)c4ccc5c(c4)OCO5)C)C)OCO2
Canonical_SMILES	C[C@H]1[C@@H](O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChI	1/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,13,14,17,18,7,8,9,10,11,12,15,16,21,22,23,24,25/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)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s15;s16s17;s17;s18;s9s13;s10s14;s11s13;s12s14;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;-3.2232,-1.798,0;.868,.5079,0;-4.2231,-1.6904,0;.868,-1.5037,0;-3.3989,-3.5254,0;0,-1.0058,0;-2.8111,-2.7155,0;1.736,0,0;-4.8068,-2.5093,0;1.736,-1.0071,0;-4.3941,-3.428,0;3.2858,-.5036,0;-6.0142,-3.6037,0;-.8653,-1.507,0;-1.8164,-2.8182,0;-.2748,-2.314,0;-.8628,-3.1247,0;1.0277,-3.4828,0;-1.5708,-4.7251,0;2.6938,.311,0;-5.8079,-2.6181,0;2.6938,-1.3184,0;-5.1403,-4.1044,0;-1.8176,-1.8136,0;-.4337,.2487,0;-2.9294,-1.3934,0;.868,1.0079,0;-4.4279,-1.2343,0;.8677,-2.0037,0;-3.1938,-3.9814,0;3.6573,-.169,0;3.6574,-.8382,0;-6.4902,-3.4507,0;-6.2161,-4.0611,0;-1.0684,-1.0501,0;-1.9191,-3.3076,0;.0959,-1.9784,0;-.4294,-3.374,0;.6937,-3.8549,0;1.3616,-3.1106,0;1.3998,-3.8167,0;-2.028,-4.5228,0;-1.1135,-4.9273,0;-1.773,-5.1823,0;
Duplicates	ChEBI24
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI24.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI24.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI24.sdf