CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194161 (107470)

Formula C₉H₈Cl₂O₃

MW 235.07

InChIKey AWSBKDYHGOOSML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

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 2.8

logP 2.7886

PSA 35.53

MR 54.2335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.01928

PM7_Total_Energy_ev -2632.64269

PM7_Electronic_Energy_ev -14379.28513

PM7_Dipole_Debye 0.69141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 227.49

PM7_COSMO_Volue_cubic_ang 244.81

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -5.4935

PM7_Electronigativity_ev 5.4935

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 3.4142484726779045

OPENEYE_Name methyl 3,6-dichloro-2-methoxy-benzoate

SMILES c1cc(c(c(c1Cl)C(=O)OC)OC)Cl

Canonical_SMILES COC(=O)c1c(Cl)ccc(c1OC)Cl

InChI 1/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3

InChI_3D 1S/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3

AuxInfo 1/0/N:8,9,1,2,5,6,3,4,7,13,14,10,11,12/rA:22nCCCCCCCCCOOOClClHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;;;d7;s4s8;s7s9;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;2.3886,3.3732,0;3.4648,-.0063,0;1.7313,-1.0038,0;2.3856,2.3732,0;2.5995,.495,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;

Duplicates ChEBI194161

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194161.sdf

Formula	C₉H₈Cl₂O₃
MW	235.07
InChIKey	AWSBKDYHGOOSML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
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	2.8
logP	2.7886
PSA	35.53
MR	54.2335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.01928
PM7_Total_Energy_ev	-2632.64269
PM7_Electronic_Energy_ev	-14379.28513
PM7_Dipole_Debye	0.69141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	227.49
PM7_COSMO_Volue_cubic_ang	244.81
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-5.4935
PM7_Electronigativity_ev	5.4935
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	3.4142484726779045
OPENEYE_Name	methyl 3,6-dichloro-2-methoxy-benzoate
SMILES	c1cc(c(c(c1Cl)C(=O)OC)OC)Cl
Canonical_SMILES	COC(=O)c1c(Cl)ccc(c1OC)Cl
InChI	1/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3
InChI_3D	1S/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3
AuxInfo	1/0/N:8,9,1,2,5,6,3,4,7,13,14,10,11,12/rA:22nCCCCCCCCCOOOClClHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;;;d7;s4s8;s7s9;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;2.3886,3.3732,0;3.4648,-.0063,0;1.7313,-1.0038,0;2.3856,2.3732,0;2.5995,.495,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;
Duplicates	ChEBI194161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194161.sdf