CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02773 (3043)

Formula C₁₁H₁₃ClO₃

MW 228.67

InChIKey QEJHPAGTOOIBFT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

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 2.42

logP 2.7559

PSA 46.53

MR 59.1028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.58139

PM7_Total_Energy_ev -2679.76368

PM7_Electronic_Energy_ev -15067.89351

PM7_Dipole_Debye 3.31641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 258.52

PM7_COSMO_Volue_cubic_ang 266.4

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.5435375468271086

OPENEYE_Name 2-(3-chloro-4-propoxy-phenyl)acetic acid

SMILES c1cc(c(cc1CC(=O)O)Cl)OCCC

Canonical_SMILES CCCOc1ccc(cc1Cl)CC(=O)O

InChI 1/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)

AuxInfo 1/1/N:8,10,1,2,11,3,9,4,6,5,7,15,12,13,14/E:(13,14)/F:8,10,1,2,11,3,9,4,6,5,7,15,13,12,14/rA:28nCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s8;s10;d7;s7;s5s11;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;-4.3286,.4925,0;1.7328,-.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;2.5966,-1.505,0;3.4648,-.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;1.9834,.4289,0;1.4822,-.4364,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;3.8975,-.2569,0;

Duplicates DB02773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02773.sdf

Formula	C₁₁H₁₃ClO₃
MW	228.67
InChIKey	QEJHPAGTOOIBFT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
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	2.42
logP	2.7559
PSA	46.53
MR	59.1028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.58139
PM7_Total_Energy_ev	-2679.76368
PM7_Electronic_Energy_ev	-15067.89351
PM7_Dipole_Debye	3.31641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	258.52
PM7_COSMO_Volue_cubic_ang	266.4
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.5435375468271086
OPENEYE_Name	2-(3-chloro-4-propoxy-phenyl)acetic acid
SMILES	c1cc(c(cc1CC(=O)O)Cl)OCCC
Canonical_SMILES	CCCOc1ccc(cc1Cl)CC(=O)O
InChI	1/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
AuxInfo	1/1/N:8,10,1,2,11,3,9,4,6,5,7,15,12,13,14/E:(13,14)/F:8,10,1,2,11,3,9,4,6,5,7,15,13,12,14/rA:28nCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s8;s10;d7;s7;s5s11;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;-4.3286,.4925,0;1.7328,-.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;2.5966,-1.505,0;3.4648,-.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;1.9834,.4289,0;1.4822,-.4364,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;3.8975,-.2569,0;
Duplicates	DB02773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02773.sdf