CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101327 (1409)

Formula C₂₈H₂₀ClF₄NO₄

MW 545.92

InChIKey KBVJOBXKVIKCKQ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.54

logP 8.1629

PSA 72.56

MR 134.99

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.81543

PM7_Total_Energy_ev -7204.22118

PM7_Electronic_Energy_ev -57706.33396

PM7_Dipole_Debye 4.46015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 506.54

PM7_COSMO_Volue_cubic_ang 597.43

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.4159226357379557

OPENEYE_Name 3-[(~{E})-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]isoxazol-4-yl]methoxy]phenyl]vinyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2Cl)OCc3c(noc3CC)c4c(cccc4F)C(F)(F)F

Canonical_SMILES CCc1onc(c1COc1ccc(c(c1)Cl)/C=C/c1cccc(c1)C(=O)O)c1c(F)cccc1C(F)(F)F

InChI 1/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/f/h35H

InChI_3D 1S/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/b10-9+

AuxInfo 1/1/N:25,27,1,2,3,4,6,8,22,23,5,7,9,10,26,12,14,13,17,16,15,19,18,21,11,20,24,28,38,34,35,36,37,29,30,32,33,31/E:(31,32,33)(35,36)/F:25,27,1,2,3,4,6,8,22,23,5,7,9,10,26,12,14,13,17,16,15,19,18,21,11,20,24,28,38,34,35,36,37,29,32,30,33,31/E:(31,32,33)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;;;;s3d9;d4s9;s5;s6d11;;s7d10;d8s11;s10d14;s11s16;d16;s12;s14w22;s13;;s16;s21s25;s15;d20;d24;s21s29;s24;s17s26;s18;s28;s28;s28;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s27;s27;s32;/rC:-8.3227,-2.6191,0;3.2123,-3.0354,0;-7.3274,-2.7162,0;-8.7357,-1.7027,0;-3.757,-2.2166,0;3.6148,-2.1199,0;-2.7621,-2.3181,0;2.2128,-3.1422,0;-7.1539,-.9898,0;-2.5811,-.5924,0;2.0284,-1.417,0;-6.7409,-1.9062,0;-8.1534,-.8834,0;-4.166,-1.2983,0;3.0279,-1.3102,0;;-2.1721,-1.5107,0;1.6158,-2.3336,0;-3.5801,-.4816,0;1.0015,0,0;-.3065,.9518,0;-5.7461,-2.0077,0;-5.1608,-1.1969,0;-8.5643,.0283,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;3.4344,-.3965,0;1.3133,.9518,0;-7.9802,.84,0;.5008,1.5426,0;-9.5593,.1283,0;-1.1777,-1.6165,0;.6214,-2.4398,0;2.5207,.0099,0;4.3481,-.803,0;3.8409,.5171,0;-3.9869,.4319,0;-8.6142,-3.0254,0;3.5075,-3.4389,0;-7.122,-3.1721,0;-9.2334,-1.6542,0;-4.0502,-2.6215,0;4.112,-2.0668,0;-2.5587,-2.7748,0;2.0116,-3.5999,0;-6.8607,-.5848,0;-2.286,-.1887,0;-5.5413,-2.4638,0;-5.3656,-.7407,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-9.7647,.5842,0;

Duplicates CHEMBL101327

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101327.sdf

Formula	C₂₈H₂₀ClF₄NO₄
MW	545.92
InChIKey	KBVJOBXKVIKCKQ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.54
logP	8.1629
PSA	72.56
MR	134.99
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.81543
PM7_Total_Energy_ev	-7204.22118
PM7_Electronic_Energy_ev	-57706.33396
PM7_Dipole_Debye	4.46015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	506.54
PM7_COSMO_Volue_cubic_ang	597.43
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.4159226357379557
OPENEYE_Name	3-[(~{E})-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]isoxazol-4-yl]methoxy]phenyl]vinyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2Cl)OCc3c(noc3CC)c4c(cccc4F)C(F)(F)F
Canonical_SMILES	CCc1onc(c1COc1ccc(c(c1)Cl)/C=C/c1cccc(c1)C(=O)O)c1c(F)cccc1C(F)(F)F
InChI	1/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/f/h35H
InChI_3D	1S/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/b10-9+
AuxInfo	1/1/N:25,27,1,2,3,4,6,8,22,23,5,7,9,10,26,12,14,13,17,16,15,19,18,21,11,20,24,28,38,34,35,36,37,29,30,32,33,31/E:(31,32,33)(35,36)/F:25,27,1,2,3,4,6,8,22,23,5,7,9,10,26,12,14,13,17,16,15,19,18,21,11,20,24,28,38,34,35,36,37,29,32,30,33,31/E:(31,32,33)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;;;;s3d9;d4s9;s5;s6d11;;s7d10;d8s11;s10d14;s11s16;d16;s12;s14w22;s13;;s16;s21s25;s15;d20;d24;s21s29;s24;s17s26;s18;s28;s28;s28;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s27;s27;s32;/rC:-8.3227,-2.6191,0;3.2123,-3.0354,0;-7.3274,-2.7162,0;-8.7357,-1.7027,0;-3.757,-2.2166,0;3.6148,-2.1199,0;-2.7621,-2.3181,0;2.2128,-3.1422,0;-7.1539,-.9898,0;-2.5811,-.5924,0;2.0284,-1.417,0;-6.7409,-1.9062,0;-8.1534,-.8834,0;-4.166,-1.2983,0;3.0279,-1.3102,0;;-2.1721,-1.5107,0;1.6158,-2.3336,0;-3.5801,-.4816,0;1.0015,0,0;-.3065,.9518,0;-5.7461,-2.0077,0;-5.1608,-1.1969,0;-8.5643,.0283,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;3.4344,-.3965,0;1.3133,.9518,0;-7.9802,.84,0;.5008,1.5426,0;-9.5593,.1283,0;-1.1777,-1.6165,0;.6214,-2.4398,0;2.5207,.0099,0;4.3481,-.803,0;3.8409,.5171,0;-3.9869,.4319,0;-8.6142,-3.0254,0;3.5075,-3.4389,0;-7.122,-3.1721,0;-9.2334,-1.6542,0;-4.0502,-2.6215,0;4.112,-2.0668,0;-2.5587,-2.7748,0;2.0116,-3.5999,0;-6.8607,-.5848,0;-2.286,-.1887,0;-5.5413,-2.4638,0;-5.3656,-.7407,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-9.7647,.5842,0;
Duplicates	CHEMBL101327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101327.sdf