CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5188 (2202)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey RFUJEBHESHKXKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.4127

PSA 56.51

MR 68.2725

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.39556

PM7_Total_Energy_ev -3060.62115

PM7_Electronic_Energy_ev -18533.07316

PM7_Dipole_Debye 4.435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 272.36

PM7_COSMO_Volue_cubic_ang 283.58

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.820214190628328

OPENEYE_Name methyl (7~{E})-7-[(~{E})-but-2-enylidene]-1-oxo-cyclopenta[c]pyran-4-carboxylate

SMILES C1=CC(=CC=CC)c2c1c(coc2=O)C(=O)OC

Canonical_SMILES C/C=C/C=C/1C=Cc2c1c(=O)occ2C(=O)OC

InChI 1/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3

InChI_3D 1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+

AuxInfo 1/0/N:13,14,11,10,9,2,1,3,7,4,6,5,12,8,16,15,18,17/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1;d4;d3s4;s2s5;s5;w7;s9;w10;s6;s11;;d8;d12;s3s8;s12s14;s1;s2;s3;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:2.6938,.311,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;2.6938,-1.3184,0;.868,-1.5037,0;3.0028,-2.2695,0;3.9809,-2.4774,0;4.2899,-3.4285,0;.868,1.5079,0;5.268,-3.6365,0;1.734,3.0079,0;.8674,-2.5037,0;.002,2.0079,0;0,-1.0058,0;1.734,2.0079,0;2.8483,.7865,0;3.7858,-.5036,0;-.4337,.2487,0;2.6682,-2.641,0;4.3155,-2.1059,0;3.9553,-3.8001,0;5.372,-3.1474,0;5.164,-4.1255,0;5.7571,-3.7404,0;1.234,3.0079,0;2.234,3.0079,0;1.734,3.5079,0;

Duplicates ChEBI5188

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5188.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	RFUJEBHESHKXKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.4127
PSA	56.51
MR	68.2725
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.39556
PM7_Total_Energy_ev	-3060.62115
PM7_Electronic_Energy_ev	-18533.07316
PM7_Dipole_Debye	4.435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	272.36
PM7_COSMO_Volue_cubic_ang	283.58
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.820214190628328
OPENEYE_Name	methyl (7~{E})-7-[(~{E})-but-2-enylidene]-1-oxo-cyclopenta[c]pyran-4-carboxylate
SMILES	C1=CC(=CC=CC)c2c1c(coc2=O)C(=O)OC
Canonical_SMILES	C/C=C/C=C/1C=Cc2c1c(=O)occ2C(=O)OC
InChI	1/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3
InChI_3D	1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+
AuxInfo	1/0/N:13,14,11,10,9,2,1,3,7,4,6,5,12,8,16,15,18,17/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1;d4;d3s4;s2s5;s5;w7;s9;w10;s6;s11;;d8;d12;s3s8;s12s14;s1;s2;s3;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:2.6938,.311,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;2.6938,-1.3184,0;.868,-1.5037,0;3.0028,-2.2695,0;3.9809,-2.4774,0;4.2899,-3.4285,0;.868,1.5079,0;5.268,-3.6365,0;1.734,3.0079,0;.8674,-2.5037,0;.002,2.0079,0;0,-1.0058,0;1.734,2.0079,0;2.8483,.7865,0;3.7858,-.5036,0;-.4337,.2487,0;2.6682,-2.641,0;4.3155,-2.1059,0;3.9553,-3.8001,0;5.372,-3.1474,0;5.164,-4.1255,0;5.7571,-3.7404,0;1.234,3.0079,0;2.234,3.0079,0;1.734,3.5079,0;
Duplicates	ChEBI5188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5188.sdf