CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16440 (13030)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey DHNGCHLFKUPGPX-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 2.7

logP 2.2715

PSA 35.53

MR 58.731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.99664

PM7_Total_Energy_ev -2548.2291

PM7_Electronic_Energy_ev -14157.04541

PM7_Dipole_Debye 3.45251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 257.09

PM7_COSMO_Volue_cubic_ang 256.55

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.768409383488839

OPENEYE_Name ethyl (~{E})-3-(4-methoxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC)OC

Canonical_SMILES CCOC(=O)/C=C/c1ccc(cc1)OC

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

InChI_3D 1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+

AuxInfo 1/0/N:10,11,12,1,2,7,3,4,8,5,6,9,13,14,15/E:(4,5)(7,8)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;d9;s6s11;s9s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-5,0;-.866,3.5104,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.2321,-4,0;2.2321,-4,0;

Duplicates DB16440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16440.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	DHNGCHLFKUPGPX-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	2.7
logP	2.2715
PSA	35.53
MR	58.731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.99664
PM7_Total_Energy_ev	-2548.2291
PM7_Electronic_Energy_ev	-14157.04541
PM7_Dipole_Debye	3.45251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	257.09
PM7_COSMO_Volue_cubic_ang	256.55
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.768409383488839
OPENEYE_Name	ethyl (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC)OC
Canonical_SMILES	CCOC(=O)/C=C/c1ccc(cc1)OC
InChI	1/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3
InChI_3D	1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+
AuxInfo	1/0/N:10,11,12,1,2,7,3,4,8,5,6,9,13,14,15/E:(4,5)(7,8)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;d9;s6s11;s9s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-5,0;-.866,3.5104,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.2321,-4,0;2.2321,-4,0;
Duplicates	DB16440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16440.sdf