CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10045 (4617)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey NQZCQIDFBYCBAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 6

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 3.11

logP 2.6181

PSA 56.51

MR 71.6155

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.38143

PM7_Total_Energy_ev -3209.30382

PM7_Electronic_Energy_ev -19954.06157

PM7_Dipole_Debye 4.24959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -1.525

PM7_COSMO_Area_square_ang 298.06

PM7_COSMO_Volue_cubic_ang 328.61

PM7_Electron_Affinity_ev 1.525

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 3.8176264514920715

OPENEYE_Name methyl (~{E})-3-[5-[(~{Z})-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoate

SMILES C(#CC(=O)c1ccc(o1)C=CC(=O)OC)C=CCC

Canonical_SMILES CC/C=CC#CC(=O)c1ccc(o1)/C=C/C(=O)OC

InChI 1/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3

InChI_3D 1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+

AuxInfo 1/0/N:13,14,15,10,7,1,2,3,8,4,9,5,11,6,12,16,17,19,18/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s1;s5;w8;w7;s2s6;s9;;;s10s13;d11;d12;s5s6;s12s14;s3;s4;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;/rC:3.7492,-.0809,0;3.007,.5893,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.4914,-.751,0;-1.2577,1.2604,0;-2.0006,.591,0;5.4429,-.4433,0;2.2648,1.2595,0;-2.9517,.8996,0;5.8615,1.5124,0;-3.4863,-.7479,0;5.6522,.5345,0;2.4741,2.2373,0;-3.1601,1.8777,0;.5008,1.5426,0;-3.6946,.2302,0;-.2944,-.4041,0;1.2949,-.4049,0;4.3868,-1.24,0;-1.3618,1.7495,0;-1.8964,.102,0;5.814,-.7784,0;6.3504,1.4077,0;5.3725,1.617,0;5.9661,2.0013,0;-3.9753,-.852,0;-2.9973,-.6437,0;-3.3821,-1.2369,0;6.1411,.4299,0;5.1633,.6391,0;

Duplicates ChEBI10045

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10045.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	NQZCQIDFBYCBAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	6
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	3.11
logP	2.6181
PSA	56.51
MR	71.6155
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.38143
PM7_Total_Energy_ev	-3209.30382
PM7_Electronic_Energy_ev	-19954.06157
PM7_Dipole_Debye	4.24959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-1.525
PM7_COSMO_Area_square_ang	298.06
PM7_COSMO_Volue_cubic_ang	328.61
PM7_Electron_Affinity_ev	1.525
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	3.8176264514920715
OPENEYE_Name	methyl (~{E})-3-[5-[(~{Z})-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoate
SMILES	C(#CC(=O)c1ccc(o1)C=CC(=O)OC)C=CCC
Canonical_SMILES	CC/C=CC#CC(=O)c1ccc(o1)/C=C/C(=O)OC
InChI	1/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3
InChI_3D	1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+
AuxInfo	1/0/N:13,14,15,10,7,1,2,3,8,4,9,5,11,6,12,16,17,19,18/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s1;s5;w8;w7;s2s6;s9;;;s10s13;d11;d12;s5s6;s12s14;s3;s4;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;/rC:3.7492,-.0809,0;3.007,.5893,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.4914,-.751,0;-1.2577,1.2604,0;-2.0006,.591,0;5.4429,-.4433,0;2.2648,1.2595,0;-2.9517,.8996,0;5.8615,1.5124,0;-3.4863,-.7479,0;5.6522,.5345,0;2.4741,2.2373,0;-3.1601,1.8777,0;.5008,1.5426,0;-3.6946,.2302,0;-.2944,-.4041,0;1.2949,-.4049,0;4.3868,-1.24,0;-1.3618,1.7495,0;-1.8964,.102,0;5.814,-.7784,0;6.3504,1.4077,0;5.3725,1.617,0;5.9661,2.0013,0;-3.9753,-.852,0;-2.9973,-.6437,0;-3.3821,-1.2369,0;6.1411,.4299,0;5.1633,.6391,0;
Duplicates	ChEBI10045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10045.sdf