CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28854 (8450)

Formula C₈H₆Cl₂O₃

MW 221.04

InChIKey OVSKIKFHRZPJSS-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

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 2.11

logP 2.4568

PSA 46.53

MR 49.5328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.56549

PM7_Total_Energy_ev -2482.92311

PM7_Electronic_Energy_ev -12022.49208

PM7_Dipole_Debye 3.89337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 220.57

PM7_COSMO_Volue_cubic_ang 223.91

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.69

PM7_Global_Hardness_ev 4.345

PM7_Global_Softness_ev 0.23014959723820483

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.08625

PM7_Electrophilicity_ev 3.1068372842347527

OPENEYE_Name 2-(2,4-dichlorophenoxy)acetic acid

SMILES c1cc(cc(c1OCC(=O)O)Cl)Cl

Canonical_SMILES OC(=O)COc1ccc(cc1Cl)Cl

InChI 1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

AuxInfo 1/1/N:2,1,3,8,5,6,4,7,12,13,9,10,11/E:(11,12)/F:2,1,3,8,5,6,4,7,12,13,10,9,11/rA:19nCCCCCCCCOOOClClHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;d7;s7;s4s8;s5;s6;s1;s2;s3;s8;s8;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3316,1.4925,0;-3.4611,-.005,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.8934,-.2562,0;

Duplicates ChEBI28854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28854.sdf

Formula	C₈H₆Cl₂O₃
MW	221.04
InChIKey	OVSKIKFHRZPJSS-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
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	2.11
logP	2.4568
PSA	46.53
MR	49.5328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.56549
PM7_Total_Energy_ev	-2482.92311
PM7_Electronic_Energy_ev	-12022.49208
PM7_Dipole_Debye	3.89337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	220.57
PM7_COSMO_Volue_cubic_ang	223.91
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.69
PM7_Global_Hardness_ev	4.345
PM7_Global_Softness_ev	0.23014959723820483
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.08625
PM7_Electrophilicity_ev	3.1068372842347527
OPENEYE_Name	2-(2,4-dichlorophenoxy)acetic acid
SMILES	c1cc(cc(c1OCC(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1Cl)Cl
InChI	1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
AuxInfo	1/1/N:2,1,3,8,5,6,4,7,12,13,9,10,11/E:(11,12)/F:2,1,3,8,5,6,4,7,12,13,10,9,11/rA:19nCCCCCCCCOOOClClHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;d7;s7;s4s8;s5;s6;s1;s2;s3;s8;s8;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3316,1.4925,0;-3.4611,-.005,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.8934,-.2562,0;
Duplicates	ChEBI28854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28854.sdf