CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194645 (2537273)

Formula C₂₃H₂₅FN₂O₄

MW 412.46

InChIKey LKRWMKBLRLWKPX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

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 5.05

logP 5.43578

PSA 91.58

MR 113.629

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.42146

PM7_Total_Energy_ev -5181.28541

PM7_Electronic_Energy_ev -42862.26249

PM7_Dipole_Debye 3.79346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 428.58

PM7_COSMO_Volue_cubic_ang 505.79

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.0251458833186007

OPENEYE_Name (~{Z})-2-cyano-~{N}-[5-(1-ethylpropoxy)-2-fluoro-4-(3-methoxyphenyl)phenyl]-3-hydroxy-but-2-enamide

SMILES C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2cccc(c2)OC)OC(CC)CC

Canonical_SMILES CCC(Oc1cc(NC(=O)/C(=C(O)/C)/C#N)c(cc1c1cccc(c1)OC)F)CC

InChI 1/C23H25FN2O4/c1-5-16(6-2)30-22-12-21(26-23(28)19(13-25)14(3)27)20(24)11-18(22)15-8-7-9-17(10-15)29-4/h7-12,16,27H,5-6H2,1-4H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H25FN2O4/c1-5-16(6-2)30-22-12-21(26-23(28)19(13-25)14(3)27)20(24)11-18(22)15-8-7-9-17(10-15)29-4/h7-12,16,27H,5-6H2,1-4H3,(H,26,28)/b19-14-

AuxInfo 1/1/N:18,19,17,20,21,22,2,3,4,5,6,7,1,15,8,23,11,9,14,13,10,12,16,30,24,25,27,26,28,29/E:(1,2)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3d5;d6s8;s7;d4s5;d7s9;s6d10;s1;w14;s14;s15;;;;s18;s19;s21s22;t1;s10s16;d16;s15;s11s20;s12s23;s13;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;s27;/rC:6.0572,-2.5239,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.6048,.4963,0;2.5959,-1.5088,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;0,2.0104,0;1.7328,-1.0038,0;3.4768,-.0036,0;6.063,-1.5239,0;6.932,-1.029,0;5.1999,-1.0189,0;7.795,-1.5341,0;.8566,-4.5013,0;-1.1376,-2.4955,0;-.866,3.5104,0;.8595,-3.5013,0;-.1376,-2.4984,0;.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;4.3442,.4938,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;1.3566,-4.5027,0;.3566,-4.4998,0;.8552,-5.0013,0;-1.1361,-1.9955,0;-1.139,-2.9955,0;-1.6376,-2.494,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.3595,-3.4998,0;1.3595,-3.5027,0;-.139,-2.9984,0;-.1361,-1.9984,0;1.3624,-2.5027,0;4.3281,-2.0138,0;6.5063,.2235,0;

Duplicates CHEMBL5194645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194645.sdf

Formula	C₂₃H₂₅FN₂O₄
MW	412.46
InChIKey	LKRWMKBLRLWKPX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
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	5.05
logP	5.43578
PSA	91.58
MR	113.629
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.42146
PM7_Total_Energy_ev	-5181.28541
PM7_Electronic_Energy_ev	-42862.26249
PM7_Dipole_Debye	3.79346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	428.58
PM7_COSMO_Volue_cubic_ang	505.79
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.0251458833186007
OPENEYE_Name	(~{Z})-2-cyano-~{N}-[5-(1-ethylpropoxy)-2-fluoro-4-(3-methoxyphenyl)phenyl]-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2cccc(c2)OC)OC(CC)CC
Canonical_SMILES	CCC(Oc1cc(NC(=O)/C(=C(O)/C)/C#N)c(cc1c1cccc(c1)OC)F)CC
InChI	1/C23H25FN2O4/c1-5-16(6-2)30-22-12-21(26-23(28)19(13-25)14(3)27)20(24)11-18(22)15-8-7-9-17(10-15)29-4/h7-12,16,27H,5-6H2,1-4H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H25FN2O4/c1-5-16(6-2)30-22-12-21(26-23(28)19(13-25)14(3)27)20(24)11-18(22)15-8-7-9-17(10-15)29-4/h7-12,16,27H,5-6H2,1-4H3,(H,26,28)/b19-14-
AuxInfo	1/1/N:18,19,17,20,21,22,2,3,4,5,6,7,1,15,8,23,11,9,14,13,10,12,16,30,24,25,27,26,28,29/E:(1,2)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3d5;d6s8;s7;d4s5;d7s9;s6d10;s1;w14;s14;s15;;;;s18;s19;s21s22;t1;s10s16;d16;s15;s11s20;s12s23;s13;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;s27;/rC:6.0572,-2.5239,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.6048,.4963,0;2.5959,-1.5088,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;0,2.0104,0;1.7328,-1.0038,0;3.4768,-.0036,0;6.063,-1.5239,0;6.932,-1.029,0;5.1999,-1.0189,0;7.795,-1.5341,0;.8566,-4.5013,0;-1.1376,-2.4955,0;-.866,3.5104,0;.8595,-3.5013,0;-.1376,-2.4984,0;.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;4.3442,.4938,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;1.3566,-4.5027,0;.3566,-4.4998,0;.8552,-5.0013,0;-1.1361,-1.9955,0;-1.139,-2.9955,0;-1.6376,-2.494,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.3595,-3.4998,0;1.3595,-3.5027,0;-.139,-2.9984,0;-.1361,-1.9984,0;1.3624,-2.5027,0;4.3281,-2.0138,0;6.5063,.2235,0;
Duplicates	CHEMBL5194645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194645.sdf