CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195178 (108370)

Formula C₈H₇ClO₃

MW 186.59

InChIKey XSBUXVWJQVTYLC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

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 1.49

logP 1.8034

PSA 46.53

MR 44.5228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.44033

PM7_Total_Energy_ev -2229.56733

PM7_Electronic_Energy_ev -10489.44569

PM7_Dipole_Debye 4.07998

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 203.78

PM7_COSMO_Volue_cubic_ang 201.2

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.8197534999453135

OPENEYE_Name 2-(3-chlorophenoxy)acetic acid

SMILES c1cc(cc(c1)Cl)OCC(=O)O

Canonical_SMILES OC(=O)COc1cccc(c1)Cl

InChI 1/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

AuxInfo 1/1/N:1,3,2,4,8,6,5,7,12,9,10,11/E:(10,11)/F:1,3,2,4,8,6,5,7,12,10,9,11/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s7;s5s8;s6;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4663,.9937,0;2.5995,.495,0;4.3316,.4925,0;3.4677,1.9937,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;3.9011,2.2431,0;

Duplicates ChEBI195178

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195178.sdf

Formula	C₈H₇ClO₃
MW	186.59
InChIKey	XSBUXVWJQVTYLC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
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	1.49
logP	1.8034
PSA	46.53
MR	44.5228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.44033
PM7_Total_Energy_ev	-2229.56733
PM7_Electronic_Energy_ev	-10489.44569
PM7_Dipole_Debye	4.07998
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	203.78
PM7_COSMO_Volue_cubic_ang	201.2
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.8197534999453135
OPENEYE_Name	2-(3-chlorophenoxy)acetic acid
SMILES	c1cc(cc(c1)Cl)OCC(=O)O
Canonical_SMILES	OC(=O)COc1cccc(c1)Cl
InChI	1/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:1,3,2,4,8,6,5,7,12,9,10,11/E:(10,11)/F:1,3,2,4,8,6,5,7,12,10,9,11/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s7;s5s8;s6;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4663,.9937,0;2.5995,.495,0;4.3316,.4925,0;3.4677,1.9937,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;3.9011,2.2431,0;
Duplicates	ChEBI195178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195178.sdf