CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191835 (2534174)

Formula C₁₄H₁₁ClO₄

MW 278.69

InChIKey AMHXRNDEHCSZKC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.465

PSA 66.76

MR 71.5358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.68575

PM7_Total_Energy_ev -3315.8887

PM7_Electronic_Energy_ev -20961.1098

PM7_Dipole_Debye 4.24375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 279.06

PM7_COSMO_Volue_cubic_ang 310.96

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.7813540004558925

OPENEYE_Name 2-[2-(2-chlorophenoxy)-4-hydroxy-phenyl]acetic acid

SMILES c1ccc(c(c1)Oc2cc(ccc2CC(=O)O)O)Cl

Canonical_SMILES OC(=O)Cc1ccc(cc1Oc1ccccc1Cl)O

InChI 1/C14H11ClO4/c15-11-3-1-2-4-12(11)19-13-8-10(16)6-5-9(13)7-14(17)18/h1-6,8,16H,7H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H11ClO4/c15-11-3-1-2-4-12(11)19-13-8-10(16)6-5-9(13)7-14(17)18/h1-6,8,16H,7H2,(H,17,18)

AuxInfo 1/1/N:2,1,6,4,3,5,14,7,8,9,12,10,11,13,19,16,15,17,18/E:(17,18)/F:2,1,6,4,3,5,14,7,8,9,12,10,11,13,19,16,17,15,18/rA:30nCCCCCCCCCCCCCCOOOOClHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;s7d8;d6s10;;s8s13;d13;s9;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s16;s17;/rC:;-.8675,.4975,0;4.9941,1.8604,0;.8675,.4975,0;4.9882,.8603,0;-.8675,1.5027,0;3.2531,.8655,0;4.1251,2.3655,0;4.1222,.3604,0;.8675,1.5027,0;3.2502,1.8707,0;0,2.0104,0;4.1369,4.3655,0;4.131,3.3655,0;3.2738,4.8706,0;4.1207,-.6396,0;5.0058,4.8604,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.4282,2.1084,0;1.3001,.2469,0;5.4205,.6091,0;-1.3012,1.7514,0;2.8201,.6155,0;4.631,3.3626,0;3.631,3.3685,0;3.6873,-.889,0;5.0088,5.3604,0;

Duplicates CHEMBL5191835

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191835.sdf

Formula	C₁₄H₁₁ClO₄
MW	278.69
InChIKey	AMHXRNDEHCSZKC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.465
PSA	66.76
MR	71.5358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.68575
PM7_Total_Energy_ev	-3315.8887
PM7_Electronic_Energy_ev	-20961.1098
PM7_Dipole_Debye	4.24375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	279.06
PM7_COSMO_Volue_cubic_ang	310.96
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.7813540004558925
OPENEYE_Name	2-[2-(2-chlorophenoxy)-4-hydroxy-phenyl]acetic acid
SMILES	c1ccc(c(c1)Oc2cc(ccc2CC(=O)O)O)Cl
Canonical_SMILES	OC(=O)Cc1ccc(cc1Oc1ccccc1Cl)O
InChI	1/C14H11ClO4/c15-11-3-1-2-4-12(11)19-13-8-10(16)6-5-9(13)7-14(17)18/h1-6,8,16H,7H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H11ClO4/c15-11-3-1-2-4-12(11)19-13-8-10(16)6-5-9(13)7-14(17)18/h1-6,8,16H,7H2,(H,17,18)
AuxInfo	1/1/N:2,1,6,4,3,5,14,7,8,9,12,10,11,13,19,16,15,17,18/E:(17,18)/F:2,1,6,4,3,5,14,7,8,9,12,10,11,13,19,16,17,15,18/rA:30nCCCCCCCCCCCCCCOOOOClHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;s7d8;d6s10;;s8s13;d13;s9;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s16;s17;/rC:;-.8675,.4975,0;4.9941,1.8604,0;.8675,.4975,0;4.9882,.8603,0;-.8675,1.5027,0;3.2531,.8655,0;4.1251,2.3655,0;4.1222,.3604,0;.8675,1.5027,0;3.2502,1.8707,0;0,2.0104,0;4.1369,4.3655,0;4.131,3.3655,0;3.2738,4.8706,0;4.1207,-.6396,0;5.0058,4.8604,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.4282,2.1084,0;1.3001,.2469,0;5.4205,.6091,0;-1.3012,1.7514,0;2.8201,.6155,0;4.631,3.3626,0;3.631,3.3685,0;3.6873,-.889,0;5.0088,5.3604,0;
Duplicates	CHEMBL5191835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191835.sdf