CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13167 (10916)

Formula C₁₁H₁₁ClO₃

MW 226.66

InChIKey ARHWPKZXBHOEEE-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

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 2.24

logP 2.5319

PSA 46.53

MR 58.6288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.87368

PM7_Total_Energy_ev -2651.76671

PM7_Electronic_Energy_ev -14669.67502

PM7_Dipole_Debye 2.32405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 251.19

PM7_COSMO_Volue_cubic_ang 265.28

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.809683137318959

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

SMILES c1cc(c(cc1CC(=O)O)Cl)OCC=C

Canonical_SMILES C=CCOc1ccc(cc1Cl)CC(=O)O

InChI 1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

AuxInfo 1/1/N:7,8,1,2,11,3,10,4,6,5,9,15,12,13,14/E:(13,14)/F:7,8,1,2,11,3,10,4,6,5,9,15,13,12,14/rA:26nCCCCCCCCCCCOOOClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4s9;s8;d9;s9;s5s11;s6;s1;s2;s3;s7;s7;s8;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.8764,4.5027,0;-1.7409,4.0001,0;2.5981,-.505,0;1.7328,-.0038,0;-1.7379,3.0001,0;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;-.8778,5.0027,0;-.4426,4.254,0;-2.1746,4.2489,0;1.9834,.4289,0;1.4822,-.4364,0;-2.2379,2.9987,0;-1.2379,3.0016,0;3.8975,-.2569,0;

Duplicates DB13167

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13167.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13167.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13167.sdf

Formula	C₁₁H₁₁ClO₃
MW	226.66
InChIKey	ARHWPKZXBHOEEE-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
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	2.24
logP	2.5319
PSA	46.53
MR	58.6288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.87368
PM7_Total_Energy_ev	-2651.76671
PM7_Electronic_Energy_ev	-14669.67502
PM7_Dipole_Debye	2.32405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	251.19
PM7_COSMO_Volue_cubic_ang	265.28
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.809683137318959
OPENEYE_Name	2-(4-allyloxy-3-chloro-phenyl)acetic acid
SMILES	c1cc(c(cc1CC(=O)O)Cl)OCC=C
Canonical_SMILES	C=CCOc1ccc(cc1Cl)CC(=O)O
InChI	1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)
AuxInfo	1/1/N:7,8,1,2,11,3,10,4,6,5,9,15,12,13,14/E:(13,14)/F:7,8,1,2,11,3,10,4,6,5,9,15,13,12,14/rA:26nCCCCCCCCCCCOOOClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4s9;s8;d9;s9;s5s11;s6;s1;s2;s3;s7;s7;s8;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.8764,4.5027,0;-1.7409,4.0001,0;2.5981,-.505,0;1.7328,-.0038,0;-1.7379,3.0001,0;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;-.8778,5.0027,0;-.4426,4.254,0;-2.1746,4.2489,0;1.9834,.4289,0;1.4822,-.4364,0;-2.2379,2.9987,0;-1.2379,3.0016,0;3.8975,-.2569,0;
Duplicates	DB13167
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13167.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13167.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13167.sdf