CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27903 (7903)

Formula C₈H₅Cl₃O₃

MW 255.48

InChIKey SMYMJHWAQXWPDB-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

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 2.72

logP 3.1102

PSA 46.53

MR 54.5428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.67373

PM7_Total_Energy_ev -2736.32844

PM7_Electronic_Energy_ev -13586.16035

PM7_Dipole_Debye 2.72435

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 237.78

PM7_COSMO_Volue_cubic_ang 246.7

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.4626573638395484

OPENEYE_Name 2-(2,4,5-trichlorophenoxy)acetic acid

SMILES c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O

Canonical_SMILES OC(=O)COc1cc(Cl)c(cc1Cl)Cl

InChI 1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

AuxInfo 1/1/N:2,1,8,6,4,5,3,7,14,12,13,9,10,11/E:(12,13)/F:2,1,8,6,4,5,3,7,14,12,13,10,9,11/rA:19nCCCCCCCCOOOClClClHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;d7;s7;s3s8;s4;s5;s6;s1;s2;s8;s8;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;1.7321,-3,0;2.5981,-1.5,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-1.75,0;

Duplicates ChEBI27903

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27903.sdf

Formula	C₈H₅Cl₃O₃
MW	255.48
InChIKey	SMYMJHWAQXWPDB-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
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	2.72
logP	3.1102
PSA	46.53
MR	54.5428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.67373
PM7_Total_Energy_ev	-2736.32844
PM7_Electronic_Energy_ev	-13586.16035
PM7_Dipole_Debye	2.72435
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	237.78
PM7_COSMO_Volue_cubic_ang	246.7
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.4626573638395484
OPENEYE_Name	2-(2,4,5-trichlorophenoxy)acetic acid
SMILES	c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
Canonical_SMILES	OC(=O)COc1cc(Cl)c(cc1Cl)Cl
InChI	1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
AuxInfo	1/1/N:2,1,8,6,4,5,3,7,14,12,13,9,10,11/E:(12,13)/F:2,1,8,6,4,5,3,7,14,12,13,10,9,11/rA:19nCCCCCCCCOOOClClClHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;d7;s7;s3s8;s4;s5;s6;s1;s2;s8;s8;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;1.7321,-3,0;2.5981,-1.5,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-1.75,0;
Duplicates	ChEBI27903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27903.sdf