CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193874_s0 (107199)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey CNZFEPCPAVRKTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.701

PSA 66.52

MR 69.873

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.06539

PM7_Total_Energy_ev -3799.97242

PM7_Electronic_Energy_ev -24571.64462

PM7_Dipole_Debye 7.81139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 300.43

PM7_COSMO_Volue_cubic_ang 325.81

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 2.6862963473466577

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

SMILES c1cc2c(cc1C3C(O3)C4CC(=CC(=O)O4)OC)OCO2

Canonical_SMILES COC1=CC(=O)O[C@@H](C1)[C@H]1O[C@@H]1c1ccc2c(c1)OCO2

InChI 1/C15H14O6/c1-17-9-5-12(20-13(16)6-9)15-14(21-15)8-2-3-10-11(4-8)19-7-18-10/h2-4,6,12,14-15H,5,7H2,1H3

InChI_3D 1S/C15H14O6/c1-17-9-5-12(20-13(16)6-9)15-14(21-15)8-2-3-10-11(4-8)19-7-18-10/h2-4,6,12,14-15H,5,7H2,1H3/t12-,14+,15+/m0/s1

AuxInfo 1/0/N:15,1,2,3,10,7,11,4,8,5,6,13,9,12,14,16,21,17,18,19,20/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;;s4;s10;s12s13;;d9;s5s11;s6s11;s9s13;s12s14;s8s15;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-3.5807,-4.2251,0;-2.7113,-4.7192,0;-3.5846,-3.2199,0;-1.8457,-4.2184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.8497,-3.2132,0;-1.5076,-2.2735,0;-1.8395,-6.2159,0;-4.4541,-2.7259,0;2.6938,.311,0;2.6938,-1.3184,0;-2.7191,-2.7088,0;-.521,-2.4479,0;-2.7074,-5.7192,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.0124,-4.4774,0;-1.3536,-4.1301,0;-1.6738,-4.6879,0;3.6573,-.169,0;3.6574,-.8382,0;-1.1871,-1.1243,0;-1.3571,-3.299,0;-1.9407,-2.0236,0;-1.5911,-5.7819,0;-1.4055,-6.4642,0;-2.0878,-6.6498,0;

Duplicates ChEBI193874_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193874_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193874_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193874_s0.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	CNZFEPCPAVRKTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.701
PSA	66.52
MR	69.873
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.06539
PM7_Total_Energy_ev	-3799.97242
PM7_Electronic_Energy_ev	-24571.64462
PM7_Dipole_Debye	7.81139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	300.43
PM7_COSMO_Volue_cubic_ang	325.81
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	2.6862963473466577
OPENEYE_Name	(2~{S})-2-[(2~{R},3~{R})-3-(1,3-benzodioxol-5-yl)oxiran-2-yl]-4-methoxy-2,3-dihydropyran-6-one
SMILES	c1cc2c(cc1C3C(O3)C4CC(=CC(=O)O4)OC)OCO2
Canonical_SMILES	COC1=CC(=O)O[C@@H](C1)[C@H]1O[C@@H]1c1ccc2c(c1)OCO2
InChI	1/C15H14O6/c1-17-9-5-12(20-13(16)6-9)15-14(21-15)8-2-3-10-11(4-8)19-7-18-10/h2-4,6,12,14-15H,5,7H2,1H3
InChI_3D	1S/C15H14O6/c1-17-9-5-12(20-13(16)6-9)15-14(21-15)8-2-3-10-11(4-8)19-7-18-10/h2-4,6,12,14-15H,5,7H2,1H3/t12-,14+,15+/m0/s1
AuxInfo	1/0/N:15,1,2,3,10,7,11,4,8,5,6,13,9,12,14,16,21,17,18,19,20/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;;s4;s10;s12s13;;d9;s5s11;s6s11;s9s13;s12s14;s8s15;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-3.5807,-4.2251,0;-2.7113,-4.7192,0;-3.5846,-3.2199,0;-1.8457,-4.2184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.8497,-3.2132,0;-1.5076,-2.2735,0;-1.8395,-6.2159,0;-4.4541,-2.7259,0;2.6938,.311,0;2.6938,-1.3184,0;-2.7191,-2.7088,0;-.521,-2.4479,0;-2.7074,-5.7192,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.0124,-4.4774,0;-1.3536,-4.1301,0;-1.6738,-4.6879,0;3.6573,-.169,0;3.6574,-.8382,0;-1.1871,-1.1243,0;-1.3571,-3.299,0;-1.9407,-2.0236,0;-1.5911,-5.7819,0;-1.4055,-6.4642,0;-2.0878,-6.6498,0;
Duplicates	ChEBI193874_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193874_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193874_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193874_s0.sdf