CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34758_s0 (11231)

Formula C₉H₇Cl₃O₃

MW 269.51

InChIKey ZLSWBLPERHFHIS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.26

logP 3.4987

PSA 46.53

MR 59.3498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.29016

PM7_Total_Energy_ev -2886.54917

PM7_Electronic_Energy_ev -15714.74214

PM7_Dipole_Debye 3.07535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 246.64

PM7_COSMO_Volue_cubic_ang 267.8

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -5.561

PM7_Electronigativity_ev 5.561

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 3.5278029888204427

OPENEYE_Name (2~{R})-2-(2,4,5-trichlorophenoxy)propanoic acid

SMILES c1c(c(cc(c1Cl)Cl)Cl)OC(C(=O)O)C

Canonical_SMILES C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl

InChI 1/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/t4-/m1/s1

AuxInfo 1/1/N:8,2,1,9,6,4,5,3,7,15,13,14,10,11,12/E:(13,14)/F:8,2,1,9,6,4,5,3,7,15,13,14,11,10,12/rA:22cCCCCCCCCCOOOClClClHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7s8;d7;s7;s3s9;s4;s5;s6;s1;s2;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7321,-2,0;-.366,-2.366,0;-.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;.067,-2.116,0;-.799,-2.616,0;-.116,-2.799,0;-1.116,-1.067,0;-3.0311,-1.75,0;

Duplicates ChEBI34758_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34758_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34758_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34758_s0.sdf

Formula	C₉H₇Cl₃O₃
MW	269.51
InChIKey	ZLSWBLPERHFHIS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.26
logP	3.4987
PSA	46.53
MR	59.3498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.29016
PM7_Total_Energy_ev	-2886.54917
PM7_Electronic_Energy_ev	-15714.74214
PM7_Dipole_Debye	3.07535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	246.64
PM7_COSMO_Volue_cubic_ang	267.8
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-5.561
PM7_Electronigativity_ev	5.561
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	3.5278029888204427
OPENEYE_Name	(2~{R})-2-(2,4,5-trichlorophenoxy)propanoic acid
SMILES	c1c(c(cc(c1Cl)Cl)Cl)OC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl
InChI	1/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/t4-/m1/s1
AuxInfo	1/1/N:8,2,1,9,6,4,5,3,7,15,13,14,10,11,12/E:(13,14)/F:8,2,1,9,6,4,5,3,7,15,13,14,11,10,12/rA:22cCCCCCCCCCOOOClClClHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7s8;d7;s7;s3s9;s4;s5;s6;s1;s2;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7321,-2,0;-.366,-2.366,0;-.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;.067,-2.116,0;-.799,-2.616,0;-.116,-2.799,0;-1.116,-1.067,0;-3.0311,-1.75,0;
Duplicates	ChEBI34758_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34758_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34758_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34758_s0.sdf