CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15467 (12484)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey CMDKPGRTAQVGFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.2881

PSA 44.76

MR 69.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.9024

PM7_Total_Energy_ev -3142.81827

PM7_Electronic_Energy_ev -18968.79348

PM7_Dipole_Debye 3.63599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 309.88

PM7_COSMO_Volue_cubic_ang 311.4

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.7085708893606983

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

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

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

InChI 1/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3

InChI_3D 1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+

AuxInfo 1/0/N:10,11,12,1,2,7,3,4,8,14,13,5,6,9,15,16,18,17/E:(4,5)(7,8)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;;s13;d9;s6s11;s9s13;s12s14;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/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,-8,0;-.866,3.5104,0;1.7321,-7,0;1.7321,-4,0;1.7321,-5,0;0,-3,0;0,3.0104,0;1.7321,-3,0;1.7321,-6,0;-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;1.2321,-8,0;2.2321,-8,0;1.7321,-8.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.2321,-7,0;1.2321,-7,0;1.2321,-4,0;2.2321,-4,0;2.2321,-5,0;1.2321,-5,0;

Duplicates DB15467

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15467.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15467.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15467.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	CMDKPGRTAQVGFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.2881
PSA	44.76
MR	69.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.9024
PM7_Total_Energy_ev	-3142.81827
PM7_Electronic_Energy_ev	-18968.79348
PM7_Dipole_Debye	3.63599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	309.88
PM7_COSMO_Volue_cubic_ang	311.4
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.7085708893606983
OPENEYE_Name	2-ethoxyethyl (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCCOCC)OC
Canonical_SMILES	CCOCCOC(=O)/C=C/c1ccc(cc1)OC
InChI	1/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3
InChI_3D	1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+
AuxInfo	1/0/N:10,11,12,1,2,7,3,4,8,14,13,5,6,9,15,16,18,17/E:(4,5)(7,8)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;;s13;d9;s6s11;s9s13;s12s14;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/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,-8,0;-.866,3.5104,0;1.7321,-7,0;1.7321,-4,0;1.7321,-5,0;0,-3,0;0,3.0104,0;1.7321,-3,0;1.7321,-6,0;-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;1.2321,-8,0;2.2321,-8,0;1.7321,-8.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.2321,-7,0;1.2321,-7,0;1.2321,-4,0;2.2321,-4,0;2.2321,-5,0;1.2321,-5,0;
Duplicates	DB15467
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15467.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15467.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15467.sdf