CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00903 (1046)

Formula C₁₃H₁₂Cl₂O₄

MW 303.14

InChIKey AVOLMBLBETYQHX-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.6057

PSA 63.6

MR 73.6743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.63384

PM7_Total_Energy_ev -3472.9637

PM7_Electronic_Energy_ev -21547.08886

PM7_Dipole_Debye 5.30627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.214

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 294.85

PM7_COSMO_Volue_cubic_ang 333.57

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 10.214

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -5.7375

PM7_Electronigativity_ev 5.7375

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 3.6768576175583605

OPENEYE_Name 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid

SMILES c1cc(c(c(c1C(=O)C(=C)CC)Cl)Cl)OCC(=O)O

Canonical_SMILES CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O

InChI 1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

AuxInfo 1/1/N:11,7,12,1,2,13,9,3,4,10,5,6,8,18,19,15,16,14,17/E:(16,17)/F:11,7,12,1,2,13,9,3,4,10,5,6,8,18,19,16,15,14,17/rA:31nCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7s8;;;s9s11;s10;d8;d10;s10;s4s13;s5;s6;s1;s2;s7;s7;s11;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8646,-1.5025,0;1.7328,-.0038,0;1.7313,-1.0038,0;-3.4641,.995,0;3.4619,-2.0063,0;2.5966,-1.505,0;-2.5995,1.4976,0;2.5995,.495,0;-4.3316,1.4925,0;-3.4611,-.005,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4319,-1.2519,0;.8639,-2.0025,0;3.2113,-2.4389,0;3.7126,-1.5736,0;3.8946,-2.2569,0;2.346,-1.9377,0;2.8473,-1.0724,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.8934,-.2562,0;

Duplicates DB00903

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00903.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00903.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00903.sdf

Formula	C₁₃H₁₂Cl₂O₄
MW	303.14
InChIKey	AVOLMBLBETYQHX-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.6057
PSA	63.6
MR	73.6743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.63384
PM7_Total_Energy_ev	-3472.9637
PM7_Electronic_Energy_ev	-21547.08886
PM7_Dipole_Debye	5.30627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.214
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	294.85
PM7_COSMO_Volue_cubic_ang	333.57
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	10.214
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-5.7375
PM7_Electronigativity_ev	5.7375
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	3.6768576175583605
OPENEYE_Name	2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid
SMILES	c1cc(c(c(c1C(=O)C(=C)CC)Cl)Cl)OCC(=O)O
Canonical_SMILES	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
InChI	1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
AuxInfo	1/1/N:11,7,12,1,2,13,9,3,4,10,5,6,8,18,19,15,16,14,17/E:(16,17)/F:11,7,12,1,2,13,9,3,4,10,5,6,8,18,19,16,15,14,17/rA:31nCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7s8;;;s9s11;s10;d8;d10;s10;s4s13;s5;s6;s1;s2;s7;s7;s11;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8646,-1.5025,0;1.7328,-.0038,0;1.7313,-1.0038,0;-3.4641,.995,0;3.4619,-2.0063,0;2.5966,-1.505,0;-2.5995,1.4976,0;2.5995,.495,0;-4.3316,1.4925,0;-3.4611,-.005,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4319,-1.2519,0;.8639,-2.0025,0;3.2113,-2.4389,0;3.7126,-1.5736,0;3.8946,-2.2569,0;2.346,-1.9377,0;2.8473,-1.0724,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.8934,-.2562,0;
Duplicates	DB00903
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00903.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00903.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00903.sdf