CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11285 (9100)

Formula C₁₂H₁₄O₄

MW 222.24

InChIKey ATJVZXXHKSYELS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

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 2.04

logP 1.9771

PSA 55.76

MR 60.754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.50069

PM7_Total_Energy_ev -2843.38661

PM7_Electronic_Energy_ev -16185.09313

PM7_Dipole_Debye 1.38473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 265.65

PM7_COSMO_Volue_cubic_ang 267.06

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.8326587582185834

OPENEYE_Name ethyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCC)OC)O

Canonical_SMILES CCOC(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3

InChI_3D 1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+

AuxInfo 1/0/N:10,11,12,1,7,2,8,3,4,5,6,9,14,13,15,16/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;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;3.4648,-.0063,0;5.194,-2.0088,0;.866,3.5104,0;4.3287,-1.5075,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;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;4.5793,-1.0749,0;4.0781,-1.9402,0;-2.1673,1.7489,0;

Duplicates DB11285

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11285.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11285.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11285.sdf

Formula	C₁₂H₁₄O₄
MW	222.24
InChIKey	ATJVZXXHKSYELS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
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	2.04
logP	1.9771
PSA	55.76
MR	60.754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.50069
PM7_Total_Energy_ev	-2843.38661
PM7_Electronic_Energy_ev	-16185.09313
PM7_Dipole_Debye	1.38473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	265.65
PM7_COSMO_Volue_cubic_ang	267.06
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.8326587582185834
OPENEYE_Name	ethyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC)OC)O
Canonical_SMILES	CCOC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3
InChI_3D	1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+
AuxInfo	1/0/N:10,11,12,1,7,2,8,3,4,5,6,9,14,13,15,16/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;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;3.4648,-.0063,0;5.194,-2.0088,0;.866,3.5104,0;4.3287,-1.5075,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;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;4.5793,-1.0749,0;4.0781,-1.9402,0;-2.1673,1.7489,0;
Duplicates	DB11285
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11285.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11285.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11285.sdf