CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194865 (108052)

Formula C₈H₇ClO₃

MW 186.59

InChIKey KJWHRMZKJXOWFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

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 1.78

logP 1.8322

PSA 46.53

MR 44.7545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.96843

PM7_Total_Energy_ev -2229.9805

PM7_Electronic_Energy_ev -10889.43455

PM7_Dipole_Debye 1.60493

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 197.37

PM7_COSMO_Volue_cubic_ang 196.73

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 3.370504376626449

OPENEYE_Name methyl 5-chloro-2-hydroxy-benzoate

SMILES c1cc(cc(c1O)C(=O)OC)Cl

Canonical_SMILES COC(=O)c1cc(Cl)ccc1O

InChI 1/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

InChI_3D 1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

AuxInfo 1/0/N:8,2,1,3,6,4,5,7,12,10,9,11/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;d7;s5;s7s8;s6;s1;s2;s3;s8;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;3.25,1.119,0;2.3803,-1.3797,0;0,-1,0;3.2485,.119,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;.433,-1.25,0;

Duplicates ChEBI194865

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194865.sdf

Formula	C₈H₇ClO₃
MW	186.59
InChIKey	KJWHRMZKJXOWFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
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	1.78
logP	1.8322
PSA	46.53
MR	44.7545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.96843
PM7_Total_Energy_ev	-2229.9805
PM7_Electronic_Energy_ev	-10889.43455
PM7_Dipole_Debye	1.60493
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	197.37
PM7_COSMO_Volue_cubic_ang	196.73
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	3.370504376626449
OPENEYE_Name	methyl 5-chloro-2-hydroxy-benzoate
SMILES	c1cc(cc(c1O)C(=O)OC)Cl
Canonical_SMILES	COC(=O)c1cc(Cl)ccc1O
InChI	1/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChI_3D	1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
AuxInfo	1/0/N:8,2,1,3,6,4,5,7,12,10,9,11/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;d7;s5;s7s8;s6;s1;s2;s3;s8;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;3.25,1.119,0;2.3803,-1.3797,0;0,-1,0;3.2485,.119,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;.433,-1.25,0;
Duplicates	ChEBI194865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194865.sdf