CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5722 (2457)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey DDWGQGZPYDSYEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.7184

PSA 63.22

MR 91.227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.56065

PM7_Total_Energy_ev -4469.43654

PM7_Electronic_Energy_ev -36228.1871

PM7_Dipole_Debye 4.60727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 310.13

PM7_COSMO_Volue_cubic_ang 408.3

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.3054268984079718

OPENEYE_Name (3~{R},4~{R})-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one

SMILES c1cc2c(cc1CC3C(=O)OCC3Cc4ccc5c(c4)OCO5)OCO2

Canonical_SMILES O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI 1/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2

InChI_3D 1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1

AuxInfo 1/0/N:2,1,4,3,20,19,6,5,14,16,15,8,7,18,17,10,9,12,11,13,21,26,23,22,25,24/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s13;s14s17;s7s17;s8s18;d13;s9s15;s10s16;s11s15;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;-6.4746,-3.9072,0;.868,.5079,0;-7.4741,-4.0183,0;.868,-1.5037,0;-6.6562,-2.1805,0;0,-1.0058,0;-6.0656,-2.9883,0;1.736,0,0;-8.0606,-3.2013,0;1.736,-1.0071,0;-7.6511,-2.2812,0;-1.7915,-3.1928,0;-3.3304,-3.6982,0;3.2858,-.5036,0;-9.2717,-2.1111,0;-2.3796,-2.3841,0;-3.3311,-2.6966,0;-.8653,-1.507,0;-5.0713,-2.8822,0;-.7915,-3.1892,0;2.6938,.311,0;-9.0621,-3.096,0;2.6938,-1.3184,0;-8.3996,-1.6074,0;-2.3741,-4.006,0;-.4337,.2487,0;-6.1795,-4.3108,0;.868,1.0079,0;-7.6774,-4.4751,0;.8677,-2.0037,0;-6.4526,-1.7238,0;-3.4333,-4.1875,0;-3.8277,-3.6466,0;3.6573,-.169,0;3.6574,-.8382,0;-9.7472,-2.2657,0;-9.4752,-1.6543,0;-2.584,-1.9278,0;-3.4362,-2.2078,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-5.1243,-2.385,0;-5.0182,-3.3794,0;

Duplicates ChEBI5722

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5722.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	DDWGQGZPYDSYEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.7184
PSA	63.22
MR	91.227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.56065
PM7_Total_Energy_ev	-4469.43654
PM7_Electronic_Energy_ev	-36228.1871
PM7_Dipole_Debye	4.60727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	310.13
PM7_COSMO_Volue_cubic_ang	408.3
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.3054268984079718
OPENEYE_Name	(3~{R},4~{R})-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one
SMILES	c1cc2c(cc1CC3C(=O)OCC3Cc4ccc5c(c4)OCO5)OCO2
Canonical_SMILES	O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChI	1/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2
InChI_3D	1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
AuxInfo	1/0/N:2,1,4,3,20,19,6,5,14,16,15,8,7,18,17,10,9,12,11,13,21,26,23,22,25,24/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s13;s14s17;s7s17;s8s18;d13;s9s15;s10s16;s11s15;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;-6.4746,-3.9072,0;.868,.5079,0;-7.4741,-4.0183,0;.868,-1.5037,0;-6.6562,-2.1805,0;0,-1.0058,0;-6.0656,-2.9883,0;1.736,0,0;-8.0606,-3.2013,0;1.736,-1.0071,0;-7.6511,-2.2812,0;-1.7915,-3.1928,0;-3.3304,-3.6982,0;3.2858,-.5036,0;-9.2717,-2.1111,0;-2.3796,-2.3841,0;-3.3311,-2.6966,0;-.8653,-1.507,0;-5.0713,-2.8822,0;-.7915,-3.1892,0;2.6938,.311,0;-9.0621,-3.096,0;2.6938,-1.3184,0;-8.3996,-1.6074,0;-2.3741,-4.006,0;-.4337,.2487,0;-6.1795,-4.3108,0;.868,1.0079,0;-7.6774,-4.4751,0;.8677,-2.0037,0;-6.4526,-1.7238,0;-3.4333,-4.1875,0;-3.8277,-3.6466,0;3.6573,-.169,0;3.6574,-.8382,0;-9.7472,-2.2657,0;-9.4752,-1.6543,0;-2.584,-1.9278,0;-3.4362,-2.2078,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-5.1243,-2.385,0;-5.0182,-3.3794,0;
Duplicates	ChEBI5722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5722.sdf