CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00636 (700)

Formula C₁₂H₁₅ClO₃

MW 242.7

InChIKey KNHUKKLJHYUCFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

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 3.55

logP 3.0605

PSA 35.53

MR 63.302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.44663

PM7_Total_Energy_ev -2829.36187

PM7_Electronic_Energy_ev -17793.51928

PM7_Dipole_Debye 2.97171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 263.72

PM7_COSMO_Volue_cubic_ang 288.07

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 2.481480014575625

OPENEYE_Name ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate

SMILES c1cc(ccc1OC(C(=O)OCC)(C)C)Cl

Canonical_SMILES CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C

InChI 1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

InChI_3D 1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,3,4,1,2,6,5,7,12,16,13,15,14/E:(2,3)(5,6)(7,8)/rA:31nCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s8;s7s9s10;d7;s5s12;s7s11;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2.75,0;3.4641,-4.75,0;.366,-3.116,0;1.366,-1.384,0;2.5981,-4.25,0;.866,-2.25,0;2.5981,-2.25,0;0,-1.75,0;1.7321,-3.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2141,-5.183,0;3.7141,-4.317,0;3.8971,-5,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;2.8481,-3.817,0;2.3481,-4.683,0;

Duplicates DB00636

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00636.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00636.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00636.sdf

Formula	C₁₂H₁₅ClO₃
MW	242.7
InChIKey	KNHUKKLJHYUCFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
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	3.55
logP	3.0605
PSA	35.53
MR	63.302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.44663
PM7_Total_Energy_ev	-2829.36187
PM7_Electronic_Energy_ev	-17793.51928
PM7_Dipole_Debye	2.97171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	263.72
PM7_COSMO_Volue_cubic_ang	288.07
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	2.481480014575625
OPENEYE_Name	ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate
SMILES	c1cc(ccc1OC(C(=O)OCC)(C)C)Cl
Canonical_SMILES	CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C
InChI	1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
InChI_3D	1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,3,4,1,2,6,5,7,12,16,13,15,14/E:(2,3)(5,6)(7,8)/rA:31nCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s8;s7s9s10;d7;s5s12;s7s11;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2.75,0;3.4641,-4.75,0;.366,-3.116,0;1.366,-1.384,0;2.5981,-4.25,0;.866,-2.25,0;2.5981,-2.25,0;0,-1.75,0;1.7321,-3.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2141,-5.183,0;3.7141,-4.317,0;3.8971,-5,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;2.8481,-3.817,0;2.3481,-4.683,0;
Duplicates	DB00636
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00636.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00636.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00636.sdf