CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14084 (11806)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey QFOHBWFCKVYLES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.3491

PSA 46.53

MR 54.1655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.84193

PM7_Total_Energy_ev -2426.39604

PM7_Electronic_Energy_ev -13365.3899

PM7_Dipole_Debye 1.0461

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 241.74

PM7_COSMO_Volue_cubic_ang 245.27

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 2.817782393750683

OPENEYE_Name butyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCCCC)O

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)O

InChI 1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

InChI_3D 1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,11,5,6,7,13,12,14/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;d7;s6;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;

Duplicates DB14084

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14084.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14084.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14084.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	QFOHBWFCKVYLES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.3491
PSA	46.53
MR	54.1655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.84193
PM7_Total_Energy_ev	-2426.39604
PM7_Electronic_Energy_ev	-13365.3899
PM7_Dipole_Debye	1.0461
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	241.74
PM7_COSMO_Volue_cubic_ang	245.27
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	2.817782393750683
OPENEYE_Name	butyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCCCC)O
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)O
InChI	1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChI_3D	1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,11,5,6,7,13,12,14/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;d7;s6;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;
Duplicates	DB14084
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14084.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14084.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14084.sdf