CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9682 (4450)

Formula C₇H₄Cl₃NO₃

MW 256.47

InChIKey REEQLXCGVXDJSQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

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 2.29

logP 2.5052

PSA 59.42

MR 52.3378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.30134

PM7_Total_Energy_ev -2786.07626

PM7_Electronic_Energy_ev -13738.68653

PM7_Dipole_Debye 0.69751

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 235.23

PM7_COSMO_Volue_cubic_ang 240.14

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -5.715

PM7_Electronigativity_ev 5.715

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 3.852468152866242

OPENEYE_Name 2-[(3,5,6-trichloro-2-pyridyl)oxy]acetic acid

SMILES c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl

Canonical_SMILES OC(=O)COc1nc(Cl)c(cc1Cl)Cl

InChI 1/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/f/h12H

InChI_3D 1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)

AuxInfo 1/1/N:1,7,3,2,6,5,4,13,12,14,8,9,10,11/E:(12,13)/F:1,7,3,2,6,5,4,13,12,14,8,10,9,11/rA:18nCCCCCCCNOOOClClClHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;s6;s4s7;s2;s3;s5;s1;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-4.3316,1.4925,0;-3.4611,-.005,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-.5,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.8934,-.2562,0;

Duplicates ChEBI9682

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9682.sdf

Formula	C₇H₄Cl₃NO₃
MW	256.47
InChIKey	REEQLXCGVXDJSQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
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	2.29
logP	2.5052
PSA	59.42
MR	52.3378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.30134
PM7_Total_Energy_ev	-2786.07626
PM7_Electronic_Energy_ev	-13738.68653
PM7_Dipole_Debye	0.69751
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	235.23
PM7_COSMO_Volue_cubic_ang	240.14
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-5.715
PM7_Electronigativity_ev	5.715
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	3.852468152866242
OPENEYE_Name	2-[(3,5,6-trichloro-2-pyridyl)oxy]acetic acid
SMILES	c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl
Canonical_SMILES	OC(=O)COc1nc(Cl)c(cc1Cl)Cl
InChI	1/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/f/h12H
InChI_3D	1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
AuxInfo	1/1/N:1,7,3,2,6,5,4,13,12,14,8,9,10,11/E:(12,13)/F:1,7,3,2,6,5,4,13,12,14,8,10,9,11/rA:18nCCCCCCCNOOOClClClHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;s6;s4s7;s2;s3;s5;s1;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-4.3316,1.4925,0;-3.4611,-.005,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-.5,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.8934,-.2562,0;
Duplicates	ChEBI9682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9682.sdf