CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34648 (11138)

Formula C₁₀H₁₁ClO₃

MW 214.65

InChIKey TXCGAZHTZHNUAI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

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 2.41

logP 2.582

PSA 46.53

MR 54.1748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.578

PM7_Total_Energy_ev -2529.66566

PM7_Electronic_Energy_ev -14094.46354

PM7_Dipole_Debye 3.30207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 229.21

PM7_COSMO_Volue_cubic_ang 246.21

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 9.211

PM7_Global_Hardness_ev 4.6055

PM7_Global_Softness_ev 0.21713169037020955

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.151375

PM7_Electrophilicity_ev 2.8487684561936817

OPENEYE_Name 2-(4-chlorophenoxy)-2-methyl-propanoic acid

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

Canonical_SMILES OC(=O)C(Oc1ccc(cc1)Cl)(C)C

InChI 1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,3,4,1,2,6,5,7,10,14,11,12,13/E:(1,2)(3,4)(5,6)(12,13)/F:8,9,3,4,1,2,6,5,7,10,14,12,11,13/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOOOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8s9;d7;s7;s5s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2.75,0;.366,-3.116,0;1.366,-1.384,0;.866,-2.25,0;1.7321,-3.75,0;2.5981,-2.25,0;0,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;3.0311,-2.5,0;

Duplicates ChEBI34648

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34648.sdf

Formula	C₁₀H₁₁ClO₃
MW	214.65
InChIKey	TXCGAZHTZHNUAI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
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	2.41
logP	2.582
PSA	46.53
MR	54.1748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.578
PM7_Total_Energy_ev	-2529.66566
PM7_Electronic_Energy_ev	-14094.46354
PM7_Dipole_Debye	3.30207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	229.21
PM7_COSMO_Volue_cubic_ang	246.21
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	9.211
PM7_Global_Hardness_ev	4.6055
PM7_Global_Softness_ev	0.21713169037020955
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.151375
PM7_Electrophilicity_ev	2.8487684561936817
OPENEYE_Name	2-(4-chlorophenoxy)-2-methyl-propanoic acid
SMILES	c1cc(ccc1OC(C(=O)O)(C)C)Cl
Canonical_SMILES	OC(=O)C(Oc1ccc(cc1)Cl)(C)C
InChI	1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,3,4,1,2,6,5,7,10,14,11,12,13/E:(1,2)(3,4)(5,6)(12,13)/F:8,9,3,4,1,2,6,5,7,10,14,12,11,13/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOOOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8s9;d7;s7;s5s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2.75,0;.366,-3.116,0;1.366,-1.384,0;.866,-2.25,0;1.7321,-3.75,0;2.5981,-2.25,0;0,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;3.0311,-2.5,0;
Duplicates	ChEBI34648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34648.sdf