CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197292 (2540157)

Formula C₂₂H₁₄ClF₃N₂O₄

MW 462.82

InChIKey NZRBQNXUTCVFCO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 6.2861

PSA 88.35

MR 109.676

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.10816

PM7_Total_Energy_ev -6106.58206

PM7_Electronic_Energy_ev -47336.946

PM7_Dipole_Debye 3.68223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 408.88

PM7_COSMO_Volue_cubic_ang 486.79

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.3050562748404193

OPENEYE_Name 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)isoxazol-4-yl]methoxy]benzoic acid

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(cc4)C(=O)O)C(F)(F)F

Canonical_SMILES OC(=O)c1ccc(cc1)OCc1c(noc1c1cc[nH]c1)c1c(Cl)cccc1C(F)(F)F

InChI 1/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)/f/h29H

InChI_3D 1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)

AuxInfo 1/1/N:1,4,7,2,3,5,6,8,9,10,21,13,11,16,15,14,17,12,18,19,20,22,32,29,30,31,24,23,25,27,28,26/E:(4,5)(6,7)(24,25,26)(29,30)/F:1,4,7,2,3,5,6,8,9,10,21,13,11,16,15,14,17,12,18,19,20,22,32,29,30,31,24,23,27,25,28,26/E:(4,5)(6,7)(24,25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFClHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;d8;;s8d10;;s2d3;s4d12;;s5d6;d7s12;s12s15;s11d15;s13;s15;s14;d18;s9s10;d20;s19s23;s20;s16s21;s22;s22;s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s24;s27;/rC:2.0829,-6.1045,0;-2.6228,-.2716,0;-3.7875,-1.5576,0;2.9474,-5.6019,0;-1.8777,-.9464,0;-3.0424,-2.2324,0;1.2123,-5.602,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.0796,-4.0994,0;-3.5739,-.5806,0;2.9502,-4.6019,0;1.2753,-1.7594,0;-2.0838,-1.9302,0;1.2062,-4.5969,0;2.0846,-2.3494,0;1.5883,-.8097,0;-4.315,.0907,0;-.3906,-2.2953,0;3.8169,-4.103,0;2.8972,-1.7639,0;.5008,1.5426,0;-4.1043,1.0682,0;2.5887,-.8079,0;-5.267,-.2156,0;-1.3426,-2.6015,0;3.318,-3.2363,0;4.3157,-4.9697,0;4.6836,-3.6042,0;.3402,-4.097,0;2.0837,-6.6045,0;-2.5181,.2173,0;-4.2637,-1.71,0;3.3805,-5.8518,0;-1.4022,-.7919,0;-3.1493,-2.7208,0;.7801,-5.8534,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-.2375,-2.7713,0;-.5438,-1.8193,0;.5,2.0426,0;-5.6376,.1201,0;

Duplicates CHEMBL5197292

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197292.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197292.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197292.sdf

Formula	C₂₂H₁₄ClF₃N₂O₄
MW	462.82
InChIKey	NZRBQNXUTCVFCO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	6.2861
PSA	88.35
MR	109.676
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.10816
PM7_Total_Energy_ev	-6106.58206
PM7_Electronic_Energy_ev	-47336.946
PM7_Dipole_Debye	3.68223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	408.88
PM7_COSMO_Volue_cubic_ang	486.79
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.3050562748404193
OPENEYE_Name	4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)isoxazol-4-yl]methoxy]benzoic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(cc4)C(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc(cc1)OCc1c(noc1c1cc[nH]c1)c1c(Cl)cccc1C(F)(F)F
InChI	1/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)/f/h29H
InChI_3D	1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)
AuxInfo	1/1/N:1,4,7,2,3,5,6,8,9,10,21,13,11,16,15,14,17,12,18,19,20,22,32,29,30,31,24,23,25,27,28,26/E:(4,5)(6,7)(24,25,26)(29,30)/F:1,4,7,2,3,5,6,8,9,10,21,13,11,16,15,14,17,12,18,19,20,22,32,29,30,31,24,23,27,25,28,26/E:(4,5)(6,7)(24,25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFClHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;d8;;s8d10;;s2d3;s4d12;;s5d6;d7s12;s12s15;s11d15;s13;s15;s14;d18;s9s10;d20;s19s23;s20;s16s21;s22;s22;s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s24;s27;/rC:2.0829,-6.1045,0;-2.6228,-.2716,0;-3.7875,-1.5576,0;2.9474,-5.6019,0;-1.8777,-.9464,0;-3.0424,-2.2324,0;1.2123,-5.602,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.0796,-4.0994,0;-3.5739,-.5806,0;2.9502,-4.6019,0;1.2753,-1.7594,0;-2.0838,-1.9302,0;1.2062,-4.5969,0;2.0846,-2.3494,0;1.5883,-.8097,0;-4.315,.0907,0;-.3906,-2.2953,0;3.8169,-4.103,0;2.8972,-1.7639,0;.5008,1.5426,0;-4.1043,1.0682,0;2.5887,-.8079,0;-5.267,-.2156,0;-1.3426,-2.6015,0;3.318,-3.2363,0;4.3157,-4.9697,0;4.6836,-3.6042,0;.3402,-4.097,0;2.0837,-6.6045,0;-2.5181,.2173,0;-4.2637,-1.71,0;3.3805,-5.8518,0;-1.4022,-.7919,0;-3.1493,-2.7208,0;.7801,-5.8534,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-.2375,-2.7713,0;-.5438,-1.8193,0;.5,2.0426,0;-5.6376,.1201,0;
Duplicates	CHEMBL5197292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197292.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197292.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197292.sdf