CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196669 (2539484)

Formula C₁₄H₁₀Cl₂O₄

MW 313.14

InChIKey MVLANBGUENPEMS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

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 2.89

logP 4.1184

PSA 66.76

MR 76.5458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.90791

PM7_Total_Energy_ev -3569.39935

PM7_Electronic_Energy_ev -23173.02386

PM7_Dipole_Debye 3.96663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 290.57

PM7_COSMO_Volue_cubic_ang 335.86

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.1012552296225055

OPENEYE_Name 2-[2-(2,6-dichlorophenoxy)-4-hydroxy-phenyl]acetic acid

SMILES c1cc(c(c(c1)Cl)Oc2cc(ccc2CC(=O)O)O)Cl

Canonical_SMILES OC(=O)Cc1ccc(cc1Oc1c(Cl)cccc1Cl)O

InChI 1/C14H10Cl2O4/c15-10-2-1-3-11(16)14(10)20-12-7-9(17)5-4-8(12)6-13(18)19/h1-5,7,17H,6H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H10Cl2O4/c15-10-2-1-3-11(16)14(10)20-12-7-9(17)5-4-8(12)6-13(18)19/h1-5,7,17H,6H2,(H,18,19)

AuxInfo 1/1/N:1,4,5,2,3,14,6,7,8,11,12,9,13,10,19,20,16,15,17,18/E:(2,3)(10,11)(15,16)(18,19)/F:1,4,5,2,3,14,6,7,8,11,12,9,13,10,19,20,16,17,15,18/E:(2,3)(10,11)(15,16)/rA:30nCCCCCCCCCCCCCCOOOOClClHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3d6;s6d7;;s4d10;d5s10;;s7s13;d13;s8;s13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s16;s17;/rC:-.8675,.4975,0;4.9919,1.1104,0;4.986,.1103,0;;-.8675,1.5027,0;3.2509,.1155,0;4.1228,1.6155,0;4.12,-.3896,0;3.248,1.1207,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1347,3.6155,0;4.1287,2.6155,0;3.2716,4.1206,0;4.1185,-1.3896,0;5.0036,4.1104,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.426,1.3584,0;5.4183,-.1409,0;0,-.5,0;-1.3012,1.7514,0;2.8179,-.1345,0;4.6287,2.6126,0;3.6288,2.6185,0;3.6851,-1.639,0;5.0066,4.6104,0;

Duplicates CHEMBL5196669

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196669.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196669.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196669.sdf

Formula	C₁₄H₁₀Cl₂O₄
MW	313.14
InChIKey	MVLANBGUENPEMS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
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	2.89
logP	4.1184
PSA	66.76
MR	76.5458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.90791
PM7_Total_Energy_ev	-3569.39935
PM7_Electronic_Energy_ev	-23173.02386
PM7_Dipole_Debye	3.96663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	290.57
PM7_COSMO_Volue_cubic_ang	335.86
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.1012552296225055
OPENEYE_Name	2-[2-(2,6-dichlorophenoxy)-4-hydroxy-phenyl]acetic acid
SMILES	c1cc(c(c(c1)Cl)Oc2cc(ccc2CC(=O)O)O)Cl
Canonical_SMILES	OC(=O)Cc1ccc(cc1Oc1c(Cl)cccc1Cl)O
InChI	1/C14H10Cl2O4/c15-10-2-1-3-11(16)14(10)20-12-7-9(17)5-4-8(12)6-13(18)19/h1-5,7,17H,6H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H10Cl2O4/c15-10-2-1-3-11(16)14(10)20-12-7-9(17)5-4-8(12)6-13(18)19/h1-5,7,17H,6H2,(H,18,19)
AuxInfo	1/1/N:1,4,5,2,3,14,6,7,8,11,12,9,13,10,19,20,16,15,17,18/E:(2,3)(10,11)(15,16)(18,19)/F:1,4,5,2,3,14,6,7,8,11,12,9,13,10,19,20,16,17,15,18/E:(2,3)(10,11)(15,16)/rA:30nCCCCCCCCCCCCCCOOOOClClHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3d6;s6d7;;s4d10;d5s10;;s7s13;d13;s8;s13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s16;s17;/rC:-.8675,.4975,0;4.9919,1.1104,0;4.986,.1103,0;;-.8675,1.5027,0;3.2509,.1155,0;4.1228,1.6155,0;4.12,-.3896,0;3.248,1.1207,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1347,3.6155,0;4.1287,2.6155,0;3.2716,4.1206,0;4.1185,-1.3896,0;5.0036,4.1104,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.426,1.3584,0;5.4183,-.1409,0;0,-.5,0;-1.3012,1.7514,0;2.8179,-.1345,0;4.6287,2.6126,0;3.6288,2.6185,0;3.6851,-1.639,0;5.0066,4.6104,0;
Duplicates	CHEMBL5196669
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196669.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196669.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196669.sdf