CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47905 (13862)

Formula C₁₂H₁₄O₄

MW 222.24

InChIKey XLZFUNZRKIQHOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.9771

PSA 55.76

MR 60.754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.21607

PM7_Total_Energy_ev -2843.41765

PM7_Electronic_Energy_ev -16101.91283

PM7_Dipole_Debye 1.24565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 267.12

PM7_COSMO_Volue_cubic_ang 269.91

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.449257732270146

OPENEYE_Name [(~{E})-3-(4-hydroxy-3-methoxy-phenyl)allyl] acetate

SMILES c1cc(c(cc1C=CCOC(=O)C)OC)O

Canonical_SMILES COc1cc(/C=C/COC(=O)C)ccc1O

InChI 1/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3

InChI_3D 1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+

AuxInfo 1/0/N:10,11,8,7,1,2,12,3,9,4,5,6,13,14,15,16/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s9;;s8;d9;s5;s6s11;s9s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;4.3287,-1.5075,0;5.194,-2.0088,0;.866,3.5104,0;3.4648,-.0063,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.6266,-2.2594,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.2142,-.4389,0;3.7155,.4264,0;-2.1673,1.7489,0;

Duplicates ChEBI47905

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47905.sdf

Formula	C₁₂H₁₄O₄
MW	222.24
InChIKey	XLZFUNZRKIQHOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.9771
PSA	55.76
MR	60.754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.21607
PM7_Total_Energy_ev	-2843.41765
PM7_Electronic_Energy_ev	-16101.91283
PM7_Dipole_Debye	1.24565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	267.12
PM7_COSMO_Volue_cubic_ang	269.91
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.449257732270146
OPENEYE_Name	[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)allyl] acetate
SMILES	c1cc(c(cc1C=CCOC(=O)C)OC)O
Canonical_SMILES	COc1cc(/C=C/COC(=O)C)ccc1O
InChI	1/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3
InChI_3D	1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+
AuxInfo	1/0/N:10,11,8,7,1,2,12,3,9,4,5,6,13,14,15,16/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s9;;s8;d9;s5;s6s11;s9s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;4.3287,-1.5075,0;5.194,-2.0088,0;.866,3.5104,0;3.4648,-.0063,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.6266,-2.2594,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.2142,-.4389,0;3.7155,.4264,0;-2.1673,1.7489,0;
Duplicates	ChEBI47905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47905.sdf