CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34603_s0 (11105)

Formula C₉H₉ClO₃

MW 200.62

InChIKey DKHJWWRYTONYHB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

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 2.03

logP 2.1919

PSA 46.53

MR 49.3298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.92165

PM7_Total_Energy_ev -2379.69851

PM7_Electronic_Energy_ev -12296.57151

PM7_Dipole_Debye 3.75651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 218.28

PM7_COSMO_Volue_cubic_ang 225.7

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.604345179510122

OPENEYE_Name (2~{R})-2-(4-chlorophenoxy)propanoic acid

SMILES c1cc(ccc1OC(C(=O)O)C)Cl

Canonical_SMILES C[C@H](C(=O)O)Oc1ccc(cc1)Cl

InChI 1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m1/s1

AuxInfo 1/1/N:8,3,4,1,2,9,6,5,7,13,10,11,12/E:(2,3)(4,5)(11,12)/F:8,3,4,1,2,9,6,5,7,13,11,10,12/E:(2,3)(4,5)/rA:22cCCCCCCCCCOOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;d7;s7;s5s9;s6;s1;s2;s3;s4;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;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;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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 ChEBI34603_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34603_s0.sdf

Formula	C₉H₉ClO₃
MW	200.62
InChIKey	DKHJWWRYTONYHB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
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	2.03
logP	2.1919
PSA	46.53
MR	49.3298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.92165
PM7_Total_Energy_ev	-2379.69851
PM7_Electronic_Energy_ev	-12296.57151
PM7_Dipole_Debye	3.75651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	218.28
PM7_COSMO_Volue_cubic_ang	225.7
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.604345179510122
OPENEYE_Name	(2~{R})-2-(4-chlorophenoxy)propanoic acid
SMILES	c1cc(ccc1OC(C(=O)O)C)Cl
Canonical_SMILES	C[C@H](C(=O)O)Oc1ccc(cc1)Cl
InChI	1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m1/s1
AuxInfo	1/1/N:8,3,4,1,2,9,6,5,7,13,10,11,12/E:(2,3)(4,5)(11,12)/F:8,3,4,1,2,9,6,5,7,13,11,10,12/E:(2,3)(4,5)/rA:22cCCCCCCCCCOOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;d7;s7;s5s9;s6;s1;s2;s3;s4;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;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;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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	ChEBI34603_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34603_s0.sdf