CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9044 (4073)

Formula C₂₀H₁₆O₆

MW 352.34

InChIKey CMJGAYUQSLJSCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 3.16

logP 2.9431

PSA 63.22

MR 91.545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.56428

PM7_Total_Energy_ev -4441.74516

PM7_Electronic_Energy_ev -33228.87887

PM7_Dipole_Debye 5.20142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 340.87

PM7_COSMO_Volue_cubic_ang 394.16

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.7131335616438355

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

SMILES c1cc2c(cc1C=C3C(=O)OCC3Cc4ccc5c(c4)OCO5)OCO2

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

InChI 1/C20H16O6/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/h1-4,6-8,14H,5,9-11H2

InChI_3D 1S/C20H16O6/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/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1

AuxInfo 1/0/N:2,1,4,3,20,15,6,5,16,18,17,8,7,19,13,10,9,12,11,14,21,26,23,22,25,24/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s7w13;;;;s13s16;s8s19;d14;s9s17;s10s18;s11s17;s12s18;s14s16;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;1.9198,-5.5857,0;.868,.5079,0;2.8374,-5.9973,0;.868,-1.5037,0;2.6209,-3.9974,0;0,-1.0058,0;1.8115,-4.5858,0;1.736,0,0;3.6457,-5.3989,0;1.736,-1.0071,0;3.5373,-4.3977,0;-1.5129,-2.8829,0;-2.3203,-3.4729,0;-1.5143,-1.8829,0;-1.0097,-4.4248,0;3.2858,-.5036,0;5.1323,-4.7315,0;-.7026,-3.4715,0;.8973,-4.1806,0;-3.2712,-3.1635,0;2.6938,.311,0;4.6314,-5.605,0;2.6938,-1.3184,0;4.456,-3.9851,0;-2.0143,-4.4253,0;-.4337,.2487,0;1.5153,-5.8797,0;.868,1.0079,0;2.8912,-6.4944,0;.8677,-2.0037,0;2.5668,-3.5003,0;-1.9477,-1.6335,0;-1.0614,-4.9222,0;-.5205,-4.5279,0;3.6573,-.169,0;3.6574,-.8382,0;5.5377,-5.0241,0;5.4657,-4.3589,0;-.453,-3.0383,0;1.0999,-3.7235,0;.6947,-4.6377,0;

Duplicates ChEBI9044

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9044.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9044.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9044.sdf

Formula	C₂₀H₁₆O₆
MW	352.34
InChIKey	CMJGAYUQSLJSCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	3.16
logP	2.9431
PSA	63.22
MR	91.545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.56428
PM7_Total_Energy_ev	-4441.74516
PM7_Electronic_Energy_ev	-33228.87887
PM7_Dipole_Debye	5.20142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	340.87
PM7_COSMO_Volue_cubic_ang	394.16
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.7131335616438355
OPENEYE_Name	(3~{E},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylene)tetrahydrofuran-2-one
SMILES	c1cc2c(cc1C=C3C(=O)OCC3Cc4ccc5c(c4)OCO5)OCO2
Canonical_SMILES	O=C1OC[C@@H](/C/1=Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChI	1/C20H16O6/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/h1-4,6-8,14H,5,9-11H2
InChI_3D	1S/C20H16O6/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/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1
AuxInfo	1/0/N:2,1,4,3,20,15,6,5,16,18,17,8,7,19,13,10,9,12,11,14,21,26,23,22,25,24/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s7w13;;;;s13s16;s8s19;d14;s9s17;s10s18;s11s17;s12s18;s14s16;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;1.9198,-5.5857,0;.868,.5079,0;2.8374,-5.9973,0;.868,-1.5037,0;2.6209,-3.9974,0;0,-1.0058,0;1.8115,-4.5858,0;1.736,0,0;3.6457,-5.3989,0;1.736,-1.0071,0;3.5373,-4.3977,0;-1.5129,-2.8829,0;-2.3203,-3.4729,0;-1.5143,-1.8829,0;-1.0097,-4.4248,0;3.2858,-.5036,0;5.1323,-4.7315,0;-.7026,-3.4715,0;.8973,-4.1806,0;-3.2712,-3.1635,0;2.6938,.311,0;4.6314,-5.605,0;2.6938,-1.3184,0;4.456,-3.9851,0;-2.0143,-4.4253,0;-.4337,.2487,0;1.5153,-5.8797,0;.868,1.0079,0;2.8912,-6.4944,0;.8677,-2.0037,0;2.5668,-3.5003,0;-1.9477,-1.6335,0;-1.0614,-4.9222,0;-.5205,-4.5279,0;3.6573,-.169,0;3.6574,-.8382,0;5.5377,-5.0241,0;5.4657,-4.3589,0;-.453,-3.0383,0;1.0999,-3.7235,0;.6947,-4.6377,0;
Duplicates	ChEBI9044
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9044.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9044.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9044.sdf