CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6895 (3119)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey GTEXBOVBADJOQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

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 2.48

logP 2.2743

PSA 53.99

MR 71.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.65002

PM7_Total_Energy_ev -3505.63728

PM7_Electronic_Energy_ev -21898.03647

PM7_Dipole_Debye 6.5498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 297.03

PM7_COSMO_Volue_cubic_ang 312.24

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.8027041671692197

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

SMILES c1cc2c(cc1C=CC3CC(=CC(=O)O3)OC)OCO2

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

InChI 1/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3

InChI_3D 1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1

AuxInfo 1/0/N:15,10,1,11,2,3,12,7,13,4,14,8,5,6,9,16,20,17,18,19/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s4;w10;s8;;s11s12;;d9;s5s13;s6s13;s9s14;s8s15;s1;s2;s3;s7;s10;s11;s12;s12;s13;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;-3.7063,-2.6736,0;-3.3565,-3.6104,0;-3.0643,-1.9001,0;-.8653,-1.507,0;-.8639,-2.507,0;-2.3713,-3.7817,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-4.9809,-4.2115,0;-3.4141,-.9633,0;2.6938,.311,0;2.6938,-1.3184,0;-2.0725,-2.0635,0;-3.9952,-4.3799,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.1993,-2.5901,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;-1.9372,-4.0298,0;-2.5407,-4.2521,0;3.6573,-.169,0;3.6574,-.8382,0;-1.4066,-3.3902,0;-4.8967,-3.7186,0;-5.0651,-4.7044,0;-5.4738,-4.1273,0;

Duplicates ChEBI6895

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6895.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	GTEXBOVBADJOQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
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	2.48
logP	2.2743
PSA	53.99
MR	71.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.65002
PM7_Total_Energy_ev	-3505.63728
PM7_Electronic_Energy_ev	-21898.03647
PM7_Dipole_Debye	6.5498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	297.03
PM7_COSMO_Volue_cubic_ang	312.24
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.8027041671692197
OPENEYE_Name	(2~{R})-2-[(~{E})-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES	c1cc2c(cc1C=CC3CC(=CC(=O)O3)OC)OCO2
Canonical_SMILES	COC1=CC(=O)O[C@H](C1)/C=C/c1ccc2c(c1)OCO2
InChI	1/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3
InChI_3D	1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
AuxInfo	1/0/N:15,10,1,11,2,3,12,7,13,4,14,8,5,6,9,16,20,17,18,19/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s4;w10;s8;;s11s12;;d9;s5s13;s6s13;s9s14;s8s15;s1;s2;s3;s7;s10;s11;s12;s12;s13;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;-3.7063,-2.6736,0;-3.3565,-3.6104,0;-3.0643,-1.9001,0;-.8653,-1.507,0;-.8639,-2.507,0;-2.3713,-3.7817,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-4.9809,-4.2115,0;-3.4141,-.9633,0;2.6938,.311,0;2.6938,-1.3184,0;-2.0725,-2.0635,0;-3.9952,-4.3799,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.1993,-2.5901,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;-1.9372,-4.0298,0;-2.5407,-4.2521,0;3.6573,-.169,0;3.6574,-.8382,0;-1.4066,-3.3902,0;-4.8967,-3.7186,0;-5.0651,-4.7044,0;-5.4738,-4.1273,0;
Duplicates	ChEBI6895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6895.sdf