CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183662 (98451)

Formula C₉H₉ClO₄

MW 216.62

InChIKey CLZTVXIMOQUOEI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.0554

PSA 55.76

MR 51.3953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.61347

PM7_Total_Energy_ev -2674.36988

PM7_Electronic_Energy_ev -14675.00692

PM7_Dipole_Debye 1.88793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 217.65

PM7_COSMO_Volue_cubic_ang 232.87

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 3.226630955062507

OPENEYE_Name 3-chloro-2,6-dimethoxy-benzoic acid

SMILES c1cc(c(c(c1OC)C(=O)O)OC)Cl

Canonical_SMILES COc1ccc(c(c1C(=O)O)OC)Cl

InChI 1/C9H9ClO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H9ClO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,2,1,6,4,3,5,7,14,10,11,12,13/E:(11,12)/F:8,9,2,1,6,4,3,5,7,14,11,10,12,13/rA:23nCCCCCCCCCOOOOClHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;;;d7;s7;s4s8;s5s9;s6;s1;s2;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;.866,-1.5,0;2.3886,3.3732,0;2.3803,-1.3797,0;3.2485,.119,0;0,-1,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;3.6812,-.1316,0;

Duplicates ChEBI183662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183662.sdf

Formula	C₉H₉ClO₄
MW	216.62
InChIKey	CLZTVXIMOQUOEI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.0554
PSA	55.76
MR	51.3953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.61347
PM7_Total_Energy_ev	-2674.36988
PM7_Electronic_Energy_ev	-14675.00692
PM7_Dipole_Debye	1.88793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	217.65
PM7_COSMO_Volue_cubic_ang	232.87
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	3.226630955062507
OPENEYE_Name	3-chloro-2,6-dimethoxy-benzoic acid
SMILES	c1cc(c(c(c1OC)C(=O)O)OC)Cl
Canonical_SMILES	COc1ccc(c(c1C(=O)O)OC)Cl
InChI	1/C9H9ClO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H9ClO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,2,1,6,4,3,5,7,14,10,11,12,13/E:(11,12)/F:8,9,2,1,6,4,3,5,7,14,11,10,12,13/rA:23nCCCCCCCCCOOOOClHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;;;d7;s7;s4s8;s5s9;s6;s1;s2;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;.866,-1.5,0;2.3886,3.3732,0;2.3803,-1.3797,0;3.2485,.119,0;0,-1,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;3.6812,-.1316,0;
Duplicates	ChEBI183662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183662.sdf