CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191491 (2533823)

Formula C₂₅H₂₇FN₂O₄

MW 438.5

InChIKey CKTWGMZJWAAZIC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

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 5.38

logP 5.82748

PSA 91.58

MR 121.129

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.64752

PM7_Total_Energy_ev -5453.96393

PM7_Electronic_Energy_ev -46449.57775

PM7_Dipole_Debye 3.1427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 454.29

PM7_COSMO_Volue_cubic_ang 533.97

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.0418476810871464

OPENEYE_Name (~{Z})-2-cyano-~{N}-[5-(cyclohexylmethoxy)-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)OCC3CCCCC3

Canonical_SMILES N#C/C(=C(/O)C)/C(=O)Nc1cc(OCC2CCCCC2)c(cc1F)c1cccc(c1)OC

InChI 1/C25H27FN2O4/c1-16(29)21(14-27)25(30)28-23-13-24(32-15-17-7-4-3-5-8-17)20(12-22(23)26)18-9-6-10-19(11-18)31-2/h6,9-13,17,29H,3-5,7-8,15H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C25H27FN2O4/c1-16(29)21(14-27)25(30)28-23-13-24(32-15-17-7-4-3-5-8-17)20(12-22(23)26)18-9-6-10-19(11-18)31-2/h6,9-13,17,29H,3-5,7-8,15H2,1-2H3,(H,28,30)/b21-16-

AuxInfo 1/1/N:23,24,17,18,19,2,20,21,3,4,5,6,7,1,25,15,22,8,11,9,14,13,10,12,16,32,26,27,29,28,30,31/E:(4,5)(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3d5;d6s8;s7;d4s5;d7s9;s6d10;s1;w14;s14;;s17;s17;s18;s19;s20s21;s15;;s22;t1;s10s16;d16;s15;s11s24;s12s25;s13;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s29;/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;-.4424,-5.785,0;-.7826,-4.8446,0;.5411,-5.9663,0;-.1327,-4.0777,0;1.1909,-5.1994,0;.8573,-4.2513,0;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;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;-.4453,-6.285,0;-.9351,-5.8699,0;-1.2163,-5.0933,0;-1.1025,-4.4603,0;.9726,-6.2188,0;.3669,-6.435,0;-.565,-3.8265,0;.0387,-3.6081,0;1.6261,-4.9533,0;1.5097,-5.5846,0;1.3503,-4.1678,0;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 CHEMBL5191491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191491.sdf

Formula	C₂₅H₂₇FN₂O₄
MW	438.5
InChIKey	CKTWGMZJWAAZIC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
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	5.38
logP	5.82748
PSA	91.58
MR	121.129
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.64752
PM7_Total_Energy_ev	-5453.96393
PM7_Electronic_Energy_ev	-46449.57775
PM7_Dipole_Debye	3.1427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	454.29
PM7_COSMO_Volue_cubic_ang	533.97
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.0418476810871464
OPENEYE_Name	(~{Z})-2-cyano-~{N}-[5-(cyclohexylmethoxy)-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)OCC3CCCCC3
Canonical_SMILES	N#C/C(=C(/O)C)/C(=O)Nc1cc(OCC2CCCCC2)c(cc1F)c1cccc(c1)OC
InChI	1/C25H27FN2O4/c1-16(29)21(14-27)25(30)28-23-13-24(32-15-17-7-4-3-5-8-17)20(12-22(23)26)18-9-6-10-19(11-18)31-2/h6,9-13,17,29H,3-5,7-8,15H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C25H27FN2O4/c1-16(29)21(14-27)25(30)28-23-13-24(32-15-17-7-4-3-5-8-17)20(12-22(23)26)18-9-6-10-19(11-18)31-2/h6,9-13,17,29H,3-5,7-8,15H2,1-2H3,(H,28,30)/b21-16-
AuxInfo	1/1/N:23,24,17,18,19,2,20,21,3,4,5,6,7,1,25,15,22,8,11,9,14,13,10,12,16,32,26,27,29,28,30,31/E:(4,5)(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3d5;d6s8;s7;d4s5;d7s9;s6d10;s1;w14;s14;;s17;s17;s18;s19;s20s21;s15;;s22;t1;s10s16;d16;s15;s11s24;s12s25;s13;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s29;/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;-.4424,-5.785,0;-.7826,-4.8446,0;.5411,-5.9663,0;-.1327,-4.0777,0;1.1909,-5.1994,0;.8573,-4.2513,0;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;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;-.4453,-6.285,0;-.9351,-5.8699,0;-1.2163,-5.0933,0;-1.1025,-4.4603,0;.9726,-6.2188,0;.3669,-6.435,0;-.565,-3.8265,0;.0387,-3.6081,0;1.6261,-4.9533,0;1.5097,-5.5846,0;1.3503,-4.1678,0;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	CHEMBL5191491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191491.sdf