CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191795_s0 (2534131)

Formula C₂₀H₁₉F₂N₃O₃

MW 387.39

InChIKey ULTURBZVQVRYCQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.57118

PSA 95.24

MR 100.083

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.16253

PM7_Total_Energy_ev -5088.28482

PM7_Electronic_Energy_ev -38160.09851

PM7_Dipole_Debye 5.82481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 390.91

PM7_COSMO_Volue_cubic_ang 449.55

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.3935246939764876

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

SMILES C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2ccnc(c2)F)OC(C)CC

Canonical_SMILES CC[C@H](Oc1cc(NC(=O)/C(=C(O)/C)/C#N)c(cc1c1ccnc(c1)F)F)C

InChI 1/C20H19F2N3O3/c1-4-11(2)28-18-9-17(25-20(27)15(10-23)12(3)26)16(21)8-14(18)13-5-6-24-19(22)7-13/h5-9,11,26H,4H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C20H19F2N3O3/c1-4-11(2)28-18-9-17(25-20(27)15(10-23)12(3)26)16(21)8-14(18)13-5-6-24-19(22)7-13/h5-9,11,26H,4H2,1-3H3,(H,25,27)/b15-12-/t11-/m1/s1

AuxInfo 1/1/N:17,18,16,19,2,6,4,3,5,1,20,14,7,8,13,11,9,10,12,15,27,28,21,22,23,25,24,26/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s2d4;d3s7;s5;d5s8;s3d9;s4;s1;w13;s13;s14;;;s17;s18s19;t1;s6d12;s9s15;d15;s14;s10s20;s11;s12;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s25;/rC:.0131,-6.0051,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;.8697,-2.5013,0;-.8675,1.5027,0;;0,-1,0;-.0001,-3.0052,0;.8653,-1.5013,0;-.8743,-2.509,0;.8675,1.5027,0;.8769,-5.5013,0;1.7451,-5.9975,0;.8725,-4.5013,0;2.6089,-5.4937,0;3.5949,.2347,0;3.4641,-1.9975,0;3.0961,-.632,0;2.5974,-1.4988,0;-.8507,-6.5089,0;0,2.0104,0;.0043,-4.0051,0;1.7363,-3.9975,0;1.7495,-6.9975,0;1.7306,-1,0;-1.7396,-3.0103,0;1.735,2.0001,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;1.3034,-2.75,0;-1.3012,1.7514,0;2.357,-5.0618,0;2.8608,-5.9256,0;3.0408,-5.2418,0;4.0282,-.0146,0;3.1615,.4841,0;3.8442,.6681,0;3.2148,-2.4309,0;3.7135,-1.5641,0;3.8975,-2.2469,0;3.5295,-.8814,0;2.6627,-.3826,0;2.348,-1.9321,0;-.4276,-4.2571,0;1.3176,-7.2494,0;

Duplicates CHEMBL5191795_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191795_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191795_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191795_s0.sdf

Formula	C₂₀H₁₉F₂N₃O₃
MW	387.39
InChIKey	ULTURBZVQVRYCQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.57118
PSA	95.24
MR	100.083
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.16253
PM7_Total_Energy_ev	-5088.28482
PM7_Electronic_Energy_ev	-38160.09851
PM7_Dipole_Debye	5.82481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	390.91
PM7_COSMO_Volue_cubic_ang	449.55
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.3935246939764876
OPENEYE_Name	(~{Z})-2-cyano-~{N}-[2-fluoro-4-(2-fluoro-4-pyridyl)-5-[(1~{R})-1-methylpropoxy]phenyl]-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2ccnc(c2)F)OC(C)CC
Canonical_SMILES	CC[C@H](Oc1cc(NC(=O)/C(=C(O)/C)/C#N)c(cc1c1ccnc(c1)F)F)C
InChI	1/C20H19F2N3O3/c1-4-11(2)28-18-9-17(25-20(27)15(10-23)12(3)26)16(21)8-14(18)13-5-6-24-19(22)7-13/h5-9,11,26H,4H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C20H19F2N3O3/c1-4-11(2)28-18-9-17(25-20(27)15(10-23)12(3)26)16(21)8-14(18)13-5-6-24-19(22)7-13/h5-9,11,26H,4H2,1-3H3,(H,25,27)/b15-12-/t11-/m1/s1
AuxInfo	1/1/N:17,18,16,19,2,6,4,3,5,1,20,14,7,8,13,11,9,10,12,15,27,28,21,22,23,25,24,26/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s2d4;d3s7;s5;d5s8;s3d9;s4;s1;w13;s13;s14;;;s17;s18s19;t1;s6d12;s9s15;d15;s14;s10s20;s11;s12;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s25;/rC:.0131,-6.0051,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;.8697,-2.5013,0;-.8675,1.5027,0;;0,-1,0;-.0001,-3.0052,0;.8653,-1.5013,0;-.8743,-2.509,0;.8675,1.5027,0;.8769,-5.5013,0;1.7451,-5.9975,0;.8725,-4.5013,0;2.6089,-5.4937,0;3.5949,.2347,0;3.4641,-1.9975,0;3.0961,-.632,0;2.5974,-1.4988,0;-.8507,-6.5089,0;0,2.0104,0;.0043,-4.0051,0;1.7363,-3.9975,0;1.7495,-6.9975,0;1.7306,-1,0;-1.7396,-3.0103,0;1.735,2.0001,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;1.3034,-2.75,0;-1.3012,1.7514,0;2.357,-5.0618,0;2.8608,-5.9256,0;3.0408,-5.2418,0;4.0282,-.0146,0;3.1615,.4841,0;3.8442,.6681,0;3.2148,-2.4309,0;3.7135,-1.5641,0;3.8975,-2.2469,0;3.5295,-.8814,0;2.6627,-.3826,0;2.348,-1.9321,0;-.4276,-4.2571,0;1.3176,-7.2494,0;
Duplicates	CHEMBL5191795_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191795_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191795_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191795_s0.sdf