CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192904 (2535351)

Formula C₁₄H₉ClF₂O₄

MW 314.68

InChIKey WXTAOSJOJCRNLK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

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 2.86

logP 4.0143

PSA 66.76

MR 71.5208

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.20231

PM7_Total_Energy_ev -4219.97801

PM7_Electronic_Energy_ev -26322.99646

PM7_Dipole_Debye 3.11969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 285.1

PM7_COSMO_Volue_cubic_ang 326.63

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.165624440254537

OPENEYE_Name 2-[2-(2-chlorophenoxy)-5-hydroxy-phenyl]-2,2-difluoro-acetic acid

SMILES c1ccc(c(c1)Oc2ccc(cc2C(C(=O)O)(F)F)O)Cl

Canonical_SMILES Oc1ccc(c(c1)C(C(=O)O)(F)F)Oc1ccccc1Cl

InChI 1/C14H9ClF2O4/c15-10-3-1-2-4-12(10)21-11-6-5-8(18)7-9(11)14(16,17)13(19)20/h1-7,18H,(H,19,20)/f/h19H

InChI_3D 1S/C14H9ClF2O4/c15-10-3-1-2-4-12(10)21-11-6-5-8(18)7-9(11)14(16,17)13(19)20/h1-7,18H,(H,19,20)

AuxInfo 1/1/N:2,1,6,3,4,5,7,9,8,12,10,11,13,14,21,19,20,16,15,17,18/E:(16,17)(19,20)/F:2,1,6,3,4,5,7,9,8,12,10,11,13,14,21,19,20,16,17,15,18/E:(16,17)/rA:30nCCCCCCCCCCCCCCOOOOFFClHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;s5d8;d3;d6s11;;s8s13;d13;s9;s13;s10s11;s14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;4.12,-.3896,0;3.2509,.1155,0;-.8675,1.5027,0;4.9919,1.1104,0;4.1228,1.6155,0;4.986,.1103,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;4.1347,3.6155,0;4.1287,2.6155,0;5.0036,4.1104,0;5.8506,-.3922,0;3.2716,4.1206,0;1.735,2.0001,0;3.1288,2.6214,0;5.1287,2.6096,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1192,-.8896,0;2.8179,-.1345,0;-1.3012,1.7514,0;5.426,1.3584,0;6.2843,-.1435,0;3.2745,4.6206,0;

Duplicates CHEMBL5192904

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192904.sdf

Formula	C₁₄H₉ClF₂O₄
MW	314.68
InChIKey	WXTAOSJOJCRNLK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
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	2.86
logP	4.0143
PSA	66.76
MR	71.5208
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.20231
PM7_Total_Energy_ev	-4219.97801
PM7_Electronic_Energy_ev	-26322.99646
PM7_Dipole_Debye	3.11969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	285.1
PM7_COSMO_Volue_cubic_ang	326.63
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.165624440254537
OPENEYE_Name	2-[2-(2-chlorophenoxy)-5-hydroxy-phenyl]-2,2-difluoro-acetic acid
SMILES	c1ccc(c(c1)Oc2ccc(cc2C(C(=O)O)(F)F)O)Cl
Canonical_SMILES	Oc1ccc(c(c1)C(C(=O)O)(F)F)Oc1ccccc1Cl
InChI	1/C14H9ClF2O4/c15-10-3-1-2-4-12(10)21-11-6-5-8(18)7-9(11)14(16,17)13(19)20/h1-7,18H,(H,19,20)/f/h19H
InChI_3D	1S/C14H9ClF2O4/c15-10-3-1-2-4-12(10)21-11-6-5-8(18)7-9(11)14(16,17)13(19)20/h1-7,18H,(H,19,20)
AuxInfo	1/1/N:2,1,6,3,4,5,7,9,8,12,10,11,13,14,21,19,20,16,15,17,18/E:(16,17)(19,20)/F:2,1,6,3,4,5,7,9,8,12,10,11,13,14,21,19,20,16,17,15,18/E:(16,17)/rA:30nCCCCCCCCCCCCCCOOOOFFClHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;s5d8;d3;d6s11;;s8s13;d13;s9;s13;s10s11;s14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;4.12,-.3896,0;3.2509,.1155,0;-.8675,1.5027,0;4.9919,1.1104,0;4.1228,1.6155,0;4.986,.1103,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;4.1347,3.6155,0;4.1287,2.6155,0;5.0036,4.1104,0;5.8506,-.3922,0;3.2716,4.1206,0;1.735,2.0001,0;3.1288,2.6214,0;5.1287,2.6096,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1192,-.8896,0;2.8179,-.1345,0;-1.3012,1.7514,0;5.426,1.3584,0;6.2843,-.1435,0;3.2745,4.6206,0;
Duplicates	CHEMBL5192904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192904.sdf