CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4573 (1820)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey RSIWXFIBHXYNFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.1937

PSA 53.99

MR 70.902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.52565

PM7_Total_Energy_ev -3533.40433

PM7_Electronic_Energy_ev -22722.71428

PM7_Dipole_Debye 6.24562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 300.34

PM7_COSMO_Volue_cubic_ang 320.72

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.5089928605006464

OPENEYE_Name (2~{S})-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one

SMILES c1cc2c(cc1CCC3CC(=CC(=O)O3)OC)OCO2

Canonical_SMILES COC1=CC(=O)O[C@H](C1)CCc1ccc2c(c1)OCO2

InChI 1/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3

InChI_3D 1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:13,14,1,15,2,3,10,7,11,4,12,8,5,6,9,16,20,17,18,19/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;;s10;;s4;s12s14;d9;s5s11;s6s11;s9s12;s8s13;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.222,-2.5507,0;-4.8722,-3.4876,0;-4.58,-1.7772,0;-3.887,-3.6588,0;3.2858,-.5036,0;-3.245,-2.8854,0;-6.4966,-4.0886,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-4.9298,-.8404,0;2.6938,.311,0;2.6938,-1.3184,0;-3.5882,-1.9406,0;-5.5109,-4.257,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-5.715,-2.4672,0;-3.4529,-3.9069,0;-4.0564,-4.1292,0;3.6573,-.169,0;3.6574,-.8382,0;-2.9223,-3.2673,0;-6.4124,-3.5958,0;-6.5808,-4.5815,0;-6.9895,-4.0044,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;

Duplicates ChEBI4573

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4573.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	RSIWXFIBHXYNFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.1937
PSA	53.99
MR	70.902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.52565
PM7_Total_Energy_ev	-3533.40433
PM7_Electronic_Energy_ev	-22722.71428
PM7_Dipole_Debye	6.24562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	300.34
PM7_COSMO_Volue_cubic_ang	320.72
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.5089928605006464
OPENEYE_Name	(2~{S})-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES	c1cc2c(cc1CCC3CC(=CC(=O)O3)OC)OCO2
Canonical_SMILES	COC1=CC(=O)O[C@H](C1)CCc1ccc2c(c1)OCO2
InChI	1/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3
InChI_3D	1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:13,14,1,15,2,3,10,7,11,4,12,8,5,6,9,16,20,17,18,19/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;;s10;;s4;s12s14;d9;s5s11;s6s11;s9s12;s8s13;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.222,-2.5507,0;-4.8722,-3.4876,0;-4.58,-1.7772,0;-3.887,-3.6588,0;3.2858,-.5036,0;-3.245,-2.8854,0;-6.4966,-4.0886,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-4.9298,-.8404,0;2.6938,.311,0;2.6938,-1.3184,0;-3.5882,-1.9406,0;-5.5109,-4.257,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-5.715,-2.4672,0;-3.4529,-3.9069,0;-4.0564,-4.1292,0;3.6573,-.169,0;3.6574,-.8382,0;-2.9223,-3.2673,0;-6.4124,-3.5958,0;-6.5808,-4.5815,0;-6.9895,-4.0044,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;
Duplicates	ChEBI4573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4573.sdf