CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16237 (5486)

Formula C₈H₆ClO₂

MW 169.59

InChIKey CDPKJZJVTHSESZ-PDPYXFTKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.9671

PSA 37.3

MR 42.9968

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.6627

PM7_Total_Energy_ev -1923.1347

PM7_Electronic_Energy_ev -8773.19958

PM7_Dipole_Debye 12.77687

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.749

PM7_LUMO_Energy_ev 2.877

PM7_COSMO_Area_square_ang 188.29

PM7_COSMO_Volue_cubic_ang 190.82

PM7_Electron_Affinity_ev -2.877

PM7_Ionization_Energy_ev 4.749

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -0.936

PM7_Electronigativity_ev 0.936

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 0.11488276947285601

OPENEYE_Name 2-(4-chlorophenyl)acetate

SMILES c1cc(ccc1CC(=O)[O-])Cl

Canonical_SMILES OC(=O)Cc1ccc(cc1)Cl

InChI 1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO2/q-1

InChI_3D 1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,11,9,10/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:17nCCCCCCCCO-OClHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI16237

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16237.sdf

Formula	C₈H₆ClO₂
MW	169.59
InChIKey	CDPKJZJVTHSESZ-PDPYXFTKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.9671
PSA	37.3
MR	42.9968
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.6627
PM7_Total_Energy_ev	-1923.1347
PM7_Electronic_Energy_ev	-8773.19958
PM7_Dipole_Debye	12.77687
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.749
PM7_LUMO_Energy_ev	2.877
PM7_COSMO_Area_square_ang	188.29
PM7_COSMO_Volue_cubic_ang	190.82
PM7_Electron_Affinity_ev	-2.877
PM7_Ionization_Energy_ev	4.749
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-0.936
PM7_Electronigativity_ev	0.936
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	0.11488276947285601
OPENEYE_Name	2-(4-chlorophenyl)acetate
SMILES	c1cc(ccc1CC(=O)[O-])Cl
Canonical_SMILES	OC(=O)Cc1ccc(cc1)Cl
InChI	1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO2/q-1
InChI_3D	1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,11,9,10/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:17nCCCCCCCCO-OClHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI16237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16237.sdf