CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197870 (2540778)

Formula C₂₀H₁₈Cl₂N₂O₅

MW 437.28

InChIKey PRNBQQXTRZIVQI-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.4334

PSA 104.67

MR 110.234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.71287

PM7_Total_Energy_ev -5081.04188

PM7_Electronic_Energy_ev -42237.39941

PM7_Dipole_Debye 2.267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 370.78

PM7_COSMO_Volue_cubic_ang 485.72

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.6494953798767966

OPENEYE_Name 4-[4-[4-(2,4-dichlorophenoxy)-5-methyl-1~{H}-pyrazol-3-yl]-3-hydroxy-phenoxy]butanoic acid

SMILES c1cc(cc(c1c2c(c([nH]n2)C)Oc3ccc(cc3Cl)Cl)O)OCCCC(=O)O

Canonical_SMILES OC(=O)CCCOc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccc(cc1Cl)Cl)C

InChI 1/C20H18Cl2N2O5/c1-11-20(29-17-7-4-12(21)9-15(17)22)19(24-23-11)14-6-5-13(10-16(14)25)28-8-2-3-18(26)27/h4-7,9-10,25H,2-3,8H2,1H3,(H,23,24)(H,26,27)/f/h23,26H

InChI_3D 1S/C20H18Cl2N2O5/c1-11-20(29-17-7-4-12(21)9-15(17)22)19(24-23-11)14-6-5-13(10-16(14)25)28-8-2-3-18(26)27/h4-7,9-10,25H,2-3,8H2,1H3,(H,23,24)(H,26,27)

AuxInfo 1/1/N:17,19,18,4,2,1,3,20,6,5,15,12,8,7,13,10,9,16,14,11,28,29,22,21,24,23,25,27,26/E:(26,27)/F:17,19,18,4,2,1,3,20,6,5,15,12,8,7,13,10,9,16,14,11,28,29,22,21,24,25,23,27,26/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;;s4d6;s6d9;s7s11;d11;;s15;s16;s18;s19;d14;s15s21;d16;s10;s16;s9s11;s8s20;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s25;/rC:-2.0024,.5853,0;-2.9537,.8939,0;1.1207,-2.5113,0;1.5263,-3.4254,0;-2.423,2.5459,0;-.0577,-4.1337,0;-1.2577,1.2604,0;-3.1677,1.8708,0;.1208,-2.4079,0;-1.4642,2.2441,0;;.9422,-4.2371,0;-.4734,-3.2185,0;-.3065,.9518,0;1.0015,0,0;-4.9707,6.0837,0;1.5883,-.8097,0;-4.7581,5.1066,0;-4.5455,4.1295,0;-4.3328,3.1523,0;.5008,1.5426,0;1.3133,.9518,0;-5.9232,6.3882,0;-.7233,2.9158,0;-4.2308,6.7564,0;-.5888,-.8082,0;-4.1202,2.1752,0;1.3517,-5.1494,0;-1.4681,-3.1156,0;-1.8975,.0964,0;-3.3241,.5581,0;1.4145,-2.1068,0;2.0236,-3.4769,0;-2.53,3.0343,0;-.3497,-4.5395,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.2466,5.0003,0;-4.2695,5.2129,0;-5.034,4.0232,0;-4.0569,4.2358,0;-4.8214,3.046,0;-3.8443,3.2586,0;1.789,1.1056,0;-.2472,2.7629,0;-4.3371,7.245,0;

Duplicates CHEMBL5197870

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197870.sdf

Formula	C₂₀H₁₈Cl₂N₂O₅
MW	437.28
InChIKey	PRNBQQXTRZIVQI-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.4334
PSA	104.67
MR	110.234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.71287
PM7_Total_Energy_ev	-5081.04188
PM7_Electronic_Energy_ev	-42237.39941
PM7_Dipole_Debye	2.267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	370.78
PM7_COSMO_Volue_cubic_ang	485.72
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.6494953798767966
OPENEYE_Name	4-[4-[4-(2,4-dichlorophenoxy)-5-methyl-1~{H}-pyrazol-3-yl]-3-hydroxy-phenoxy]butanoic acid
SMILES	c1cc(cc(c1c2c(c([nH]n2)C)Oc3ccc(cc3Cl)Cl)O)OCCCC(=O)O
Canonical_SMILES	OC(=O)CCCOc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccc(cc1Cl)Cl)C
InChI	1/C20H18Cl2N2O5/c1-11-20(29-17-7-4-12(21)9-15(17)22)19(24-23-11)14-6-5-13(10-16(14)25)28-8-2-3-18(26)27/h4-7,9-10,25H,2-3,8H2,1H3,(H,23,24)(H,26,27)/f/h23,26H
InChI_3D	1S/C20H18Cl2N2O5/c1-11-20(29-17-7-4-12(21)9-15(17)22)19(24-23-11)14-6-5-13(10-16(14)25)28-8-2-3-18(26)27/h4-7,9-10,25H,2-3,8H2,1H3,(H,23,24)(H,26,27)
AuxInfo	1/1/N:17,19,18,4,2,1,3,20,6,5,15,12,8,7,13,10,9,16,14,11,28,29,22,21,24,23,25,27,26/E:(26,27)/F:17,19,18,4,2,1,3,20,6,5,15,12,8,7,13,10,9,16,14,11,28,29,22,21,24,25,23,27,26/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;;s4d6;s6d9;s7s11;d11;;s15;s16;s18;s19;d14;s15s21;d16;s10;s16;s9s11;s8s20;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s25;/rC:-2.0024,.5853,0;-2.9537,.8939,0;1.1207,-2.5113,0;1.5263,-3.4254,0;-2.423,2.5459,0;-.0577,-4.1337,0;-1.2577,1.2604,0;-3.1677,1.8708,0;.1208,-2.4079,0;-1.4642,2.2441,0;;.9422,-4.2371,0;-.4734,-3.2185,0;-.3065,.9518,0;1.0015,0,0;-4.9707,6.0837,0;1.5883,-.8097,0;-4.7581,5.1066,0;-4.5455,4.1295,0;-4.3328,3.1523,0;.5008,1.5426,0;1.3133,.9518,0;-5.9232,6.3882,0;-.7233,2.9158,0;-4.2308,6.7564,0;-.5888,-.8082,0;-4.1202,2.1752,0;1.3517,-5.1494,0;-1.4681,-3.1156,0;-1.8975,.0964,0;-3.3241,.5581,0;1.4145,-2.1068,0;2.0236,-3.4769,0;-2.53,3.0343,0;-.3497,-4.5395,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.2466,5.0003,0;-4.2695,5.2129,0;-5.034,4.0232,0;-4.0569,4.2358,0;-4.8214,3.046,0;-3.8443,3.2586,0;1.789,1.1056,0;-.2472,2.7629,0;-4.3371,7.245,0;
Duplicates	CHEMBL5197870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197870.sdf