CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108299 (8860)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey SCCDQYPEOIRVGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.349

PSA 35.53

MR 58.539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.94885

PM7_Total_Energy_ev -2547.95452

PM7_Electronic_Energy_ev -15131.81413

PM7_Dipole_Debye 1.74342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 251.14

PM7_COSMO_Volue_cubic_ang 262.04

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 2.259304084255224

OPENEYE_Name (4-allyl-2-methoxy-phenyl) acetate

SMILES c1cc(c(cc1CC=C)OC)OC(=O)C

Canonical_SMILES C=CCc1ccc(c(c1)OC)OC(=O)C

InChI 1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

InChI_3D 1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

AuxInfo 1/0/N:7,10,11,8,12,1,2,3,9,4,5,6,13,15,14/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s9;;s4s8;d9;s5s9;s6s11;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;-1.7379,3.0001,0;-2.6054,3.4976,0;.866,3.5104,0;1.7328,-.0038,0;-.8734,3.5027,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates CHEMBL108299

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108299.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	SCCDQYPEOIRVGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.349
PSA	35.53
MR	58.539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.94885
PM7_Total_Energy_ev	-2547.95452
PM7_Electronic_Energy_ev	-15131.81413
PM7_Dipole_Debye	1.74342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	251.14
PM7_COSMO_Volue_cubic_ang	262.04
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	2.259304084255224
OPENEYE_Name	(4-allyl-2-methoxy-phenyl) acetate
SMILES	c1cc(c(cc1CC=C)OC)OC(=O)C
Canonical_SMILES	C=CCc1ccc(c(c1)OC)OC(=O)C
InChI	1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
InChI_3D	1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
AuxInfo	1/0/N:7,10,11,8,12,1,2,3,9,4,5,6,13,15,14/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s9;;s4s8;d9;s5s9;s6s11;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;-1.7379,3.0001,0;-2.6054,3.4976,0;.866,3.5104,0;1.7328,-.0038,0;-.8734,3.5027,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	CHEMBL108299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108299.sdf