CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1808 (400)

Formula C₈H₇ClO₃

MW 186.59

InChIKey SODPIMGUZLOIPE-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 -104.35917

PM7_Total_Energy_ev -2229.5649

PM7_Electronic_Energy_ev -10456.02792

PM7_Dipole_Debye 2.71912

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 203.67

PM7_COSMO_Volue_cubic_ang 201.03

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.765317827937717

OPENEYE_Name 2-(4-chlorophenoxy)acetic acid

SMILES c1cc(ccc1OCC(=O)O)Cl

Canonical_SMILES OC(=O)COc1ccc(cc1)Cl

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

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

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,12,9,10,11/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,12,10,9,11/E:(1,2)(3,4)/rA:19nCCCCCCCCOOOClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s7;s5s8;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;1.7321,-2,0;.866,-1.5,0;1.7321,-3,0;2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-1.75,0;

Duplicates ChEBI1808

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1808.sdf

Formula	C₈H₇ClO₃
MW	186.59
InChIKey	SODPIMGUZLOIPE-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	-104.35917
PM7_Total_Energy_ev	-2229.5649
PM7_Electronic_Energy_ev	-10456.02792
PM7_Dipole_Debye	2.71912
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	203.67
PM7_COSMO_Volue_cubic_ang	201.03
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.765317827937717
OPENEYE_Name	2-(4-chlorophenoxy)acetic acid
SMILES	c1cc(ccc1OCC(=O)O)Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1)Cl
InChI	1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,12,9,10,11/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,12,10,9,11/E:(1,2)(3,4)/rA:19nCCCCCCCCOOOClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s7;s5s8;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;1.7321,-2,0;.866,-1.5,0;1.7321,-3,0;2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-1.75,0;
Duplicates	ChEBI1808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1808.sdf