CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14130 (11829)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey QXNXIPALJCPMNY-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 2.8148

PSA 52.6

MR 68.4485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.33355

PM7_Total_Energy_ev -3144.11044

PM7_Electronic_Energy_ev -21466.61625

PM7_Dipole_Debye 0.71565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 277.5

PM7_COSMO_Volue_cubic_ang 317.33

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.962155748373102

OPENEYE_Name methyl 2-(2-ethylbutanoyloxy)benzoate

SMILES c1ccc(c(c1)C(=O)OC)OC(=O)C(CC)CC

Canonical_SMILES CCC(C(=O)Oc1ccccc1C(=O)OC)CC

InChI 1/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

InChI_3D 1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

AuxInfo 1/0/N:9,10,11,12,13,1,2,3,4,14,5,6,8,7,16,15,18,17/E:(1,2)(4,5)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s9;s10;s8s12s13;d7;d8;s6s8;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-2.866,4.5104,0;1.134,4.5104,0;3.467,1.995,0;-1.866,4.5104,0;.134,4.5104,0;-.866,4.5104,0;1.7379,3.0001,0;-1.7321,3.0104,0;0,3.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;1.134,5.0104,0;1.134,4.0104,0;1.634,4.5104,0;3.2183,2.4288,0;3.7158,1.5613,0;3.9008,2.2438,0;-1.866,4.0104,0;-1.866,5.0104,0;.134,4.0104,0;.134,5.0104,0;-.866,5.0104,0;

Duplicates DB14130

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14130.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14130.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14130.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	QXNXIPALJCPMNY-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	2.8148
PSA	52.6
MR	68.4485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.33355
PM7_Total_Energy_ev	-3144.11044
PM7_Electronic_Energy_ev	-21466.61625
PM7_Dipole_Debye	0.71565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	277.5
PM7_COSMO_Volue_cubic_ang	317.33
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.962155748373102
OPENEYE_Name	methyl 2-(2-ethylbutanoyloxy)benzoate
SMILES	c1ccc(c(c1)C(=O)OC)OC(=O)C(CC)CC
Canonical_SMILES	CCC(C(=O)Oc1ccccc1C(=O)OC)CC
InChI	1/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3
InChI_3D	1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3
AuxInfo	1/0/N:9,10,11,12,13,1,2,3,4,14,5,6,8,7,16,15,18,17/E:(1,2)(4,5)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s9;s10;s8s12s13;d7;d8;s6s8;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-2.866,4.5104,0;1.134,4.5104,0;3.467,1.995,0;-1.866,4.5104,0;.134,4.5104,0;-.866,4.5104,0;1.7379,3.0001,0;-1.7321,3.0104,0;0,3.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;1.134,5.0104,0;1.134,4.0104,0;1.634,4.5104,0;3.2183,2.4288,0;3.7158,1.5613,0;3.9008,2.2438,0;-1.866,4.0104,0;-1.866,5.0104,0;.134,4.0104,0;.134,5.0104,0;-.866,5.0104,0;
Duplicates	DB14130
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14130.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14130.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14130.sdf