CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30749 (8924)

Formula C₈H₇ClO₂

MW 170.6

InChIKey CDPKJZJVTHSESZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.9671

PSA 37.3

MR 42.9968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.72001

PM7_Total_Energy_ev -1934.94219

PM7_Electronic_Energy_ev -8991.6179

PM7_Dipole_Debye 2.9827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 190.97

PM7_COSMO_Volue_cubic_ang 191.95

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 2.812024879485806

OPENEYE_Name 2-(4-chlorophenyl)acetic acid

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)/f/h10H

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:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s7;s6;s1;s2;s3;s4;s8;s8;s10;/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;.866,-3,0;

Duplicates ChEBI30749

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30749.sdf

Formula	C₈H₇ClO₂
MW	170.6
InChIKey	CDPKJZJVTHSESZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.9671
PSA	37.3
MR	42.9968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.72001
PM7_Total_Energy_ev	-1934.94219
PM7_Electronic_Energy_ev	-8991.6179
PM7_Dipole_Debye	2.9827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	190.97
PM7_COSMO_Volue_cubic_ang	191.95
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	2.812024879485806
OPENEYE_Name	2-(4-chlorophenyl)acetic acid
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)/f/h10H
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:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s7;s6;s1;s2;s3;s4;s8;s8;s10;/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;.866,-3,0;
Duplicates	ChEBI30749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30749.sdf