CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193297 (2535785)

Formula C₂₅H₁₉ClF₂N₂O₄

MW 484.89

InChIKey WVHFDKKWIRIAMI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

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 5.57

logP 6.23988

PSA 91.58

MR 123.856

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.98942

PM7_Total_Energy_ev -6077.56568

PM7_Electronic_Energy_ev -49923.11556

PM7_Dipole_Debye 3.98409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 456.68

PM7_COSMO_Volue_cubic_ang 534.21

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.989320016268302

OPENEYE_Name (~{Z})-~{N}-[5-[(2-chloro-6-fluoro-phenyl)methoxy]-2-fluoro-4-(3-methoxyphenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

SMILES C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2cccc(c2)OC)OCc3c(cccc3Cl)F

Canonical_SMILES COc1cccc(c1)c1cc(F)c(cc1OCc1c(F)cccc1Cl)NC(=O)/C(=C(O)/C)/C#N

InChI 1/C25H19ClF2N2O4/c1-14(31)18(12-29)25(32)30-23-11-24(34-13-19-20(26)7-4-8-21(19)27)17(10-22(23)28)15-5-3-6-16(9-15)33-2/h3-11,31H,13H2,1-2H3,(H,30,32)/f/h30H

InChI_3D 1S/C25H19ClF2N2O4/c1-14(31)18(12-29)25(32)30-23-11-24(34-13-19-20(26)7-4-8-21(19)27)17(10-22(23)28)15-5-3-6-16(9-15)33-2/h3-11,31H,13H2,1-2H3,(H,30,32)/b18-14-

AuxInfo 1/1/N:23,24,2,3,4,5,7,6,8,9,10,1,25,21,11,15,12,20,13,19,17,18,14,16,22,34,32,33,26,27,29,28,30,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;;s4d8;d9s11;;s10;d5s8;d10s12;s6d13;s9d14;d7s13;s1;w20;s20;s21;;s13;t1;s14s22;d22;s21;s15s24;s16s25;s17;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s27;s29;/rC:6.0572,-2.5239,0;-.8675,.4975,0;.8448,-5.5064,0;;-.8675,1.5027,0;-.0169,-4.9988,0;1.7182,-5.0089,0;.8675,1.5027,0;2.6048,.4963,0;2.5959,-1.5088,0;.8675,.4975,0;1.7328,-.0038,0;.8595,-3.5013,0;3.4679,-1.0087,0;0,2.0104,0;1.7328,-1.0038,0;-.0139,-3.9988,0;3.4768,-.0036,0;1.73,-4.0038,0;6.063,-1.5239,0;6.932,-1.029,0;5.1999,-1.0189,0;7.795,-1.5341,0;-.866,3.5104,0;.8624,-2.5013,0;6.0513,-3.5239,0;4.331,-1.5138,0;5.2058,-.0189,0;6.9378,-.029,0;0,3.0104,0;.8653,-1.5013,0;-.8777,-3.495,0;4.3442,.4938,0;2.599,-3.5089,0;-1.3001,.2469,0;.8411,-6.0064,0;0,-.5,0;-1.3012,1.7514,0;-.4513,-5.2462,0;2.149,-5.2627,0;1.3012,1.7514,0;2.6048,.9963,0;2.5938,-2.0088,0;7.5425,-1.9656,0;8.0476,-1.1025,0;8.2266,-1.7866,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.3624,-2.4998,0;1.3624,-2.5027,0;4.3281,-2.0138,0;6.5063,.2235,0;

Duplicates CHEMBL5193297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193297.sdf

Formula	C₂₅H₁₉ClF₂N₂O₄
MW	484.89
InChIKey	WVHFDKKWIRIAMI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
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	5.57
logP	6.23988
PSA	91.58
MR	123.856
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.98942
PM7_Total_Energy_ev	-6077.56568
PM7_Electronic_Energy_ev	-49923.11556
PM7_Dipole_Debye	3.98409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	456.68
PM7_COSMO_Volue_cubic_ang	534.21
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.989320016268302
OPENEYE_Name	(~{Z})-~{N}-[5-[(2-chloro-6-fluoro-phenyl)methoxy]-2-fluoro-4-(3-methoxyphenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2cccc(c2)OC)OCc3c(cccc3Cl)F
Canonical_SMILES	COc1cccc(c1)c1cc(F)c(cc1OCc1c(F)cccc1Cl)NC(=O)/C(=C(O)/C)/C#N
InChI	1/C25H19ClF2N2O4/c1-14(31)18(12-29)25(32)30-23-11-24(34-13-19-20(26)7-4-8-21(19)27)17(10-22(23)28)15-5-3-6-16(9-15)33-2/h3-11,31H,13H2,1-2H3,(H,30,32)/f/h30H
InChI_3D	1S/C25H19ClF2N2O4/c1-14(31)18(12-29)25(32)30-23-11-24(34-13-19-20(26)7-4-8-21(19)27)17(10-22(23)28)15-5-3-6-16(9-15)33-2/h3-11,31H,13H2,1-2H3,(H,30,32)/b18-14-
AuxInfo	1/1/N:23,24,2,3,4,5,7,6,8,9,10,1,25,21,11,15,12,20,13,19,17,18,14,16,22,34,32,33,26,27,29,28,30,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;;s4d8;d9s11;;s10;d5s8;d10s12;s6d13;s9d14;d7s13;s1;w20;s20;s21;;s13;t1;s14s22;d22;s21;s15s24;s16s25;s17;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s27;s29;/rC:6.0572,-2.5239,0;-.8675,.4975,0;.8448,-5.5064,0;;-.8675,1.5027,0;-.0169,-4.9988,0;1.7182,-5.0089,0;.8675,1.5027,0;2.6048,.4963,0;2.5959,-1.5088,0;.8675,.4975,0;1.7328,-.0038,0;.8595,-3.5013,0;3.4679,-1.0087,0;0,2.0104,0;1.7328,-1.0038,0;-.0139,-3.9988,0;3.4768,-.0036,0;1.73,-4.0038,0;6.063,-1.5239,0;6.932,-1.029,0;5.1999,-1.0189,0;7.795,-1.5341,0;-.866,3.5104,0;.8624,-2.5013,0;6.0513,-3.5239,0;4.331,-1.5138,0;5.2058,-.0189,0;6.9378,-.029,0;0,3.0104,0;.8653,-1.5013,0;-.8777,-3.495,0;4.3442,.4938,0;2.599,-3.5089,0;-1.3001,.2469,0;.8411,-6.0064,0;0,-.5,0;-1.3012,1.7514,0;-.4513,-5.2462,0;2.149,-5.2627,0;1.3012,1.7514,0;2.6048,.9963,0;2.5938,-2.0088,0;7.5425,-1.9656,0;8.0476,-1.1025,0;8.2266,-1.7866,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.3624,-2.4998,0;1.3624,-2.5027,0;4.3281,-2.0138,0;6.5063,.2235,0;
Duplicates	CHEMBL5193297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193297.sdf