CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196678_p0 (2539490)

Formula C₂₃H₁₉F₄N₅O₂

MW 473.43

InChIKey ZJAGLUHVWZDWLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.69248

PSA 74.39

MR 120.279

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.43432

PM7_Total_Energy_ev -6464.21122

PM7_Electronic_Energy_ev -55345.30094

PM7_Dipole_Debye 5.5385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 387.63

PM7_COSMO_Volue_cubic_ang 530.2

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 3.2425739534589604

OPENEYE_Name 2-fluoro-4-[[5-[[(1~{S})-3-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1F)Cn2cncc2CN3CC(=O)N(CC3)c4cccc(c4)OC(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1F)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)OC(F)(F)F

InChI 1/C23H19F4N5O2/c24-21-8-16(4-5-17(21)10-28)12-31-15-29-11-19(31)13-30-6-7-32(22(33)14-30)18-2-1-3-20(9-18)34-23(25,26)27/h1-5,8-9,11,15H,6-7,12-14H2

InChI_3D 1S/C23H19F4N5O2/c24-21-8-16(4-5-17(21)10-28)12-31-15-29-11-19(31)13-30-6-7-32(22(33)14-30)18-2-1-3-20(9-18)34-23(25,26)27/h1-5,8-9,11,15H,6-7,12-14H2

AuxInfo 1/0/N:2,5,6,4,3,20,19,7,8,1,9,21,22,18,10,12,11,13,16,14,15,17,23,31,32,33,34,24,25,28,26,27,29,30/E:(25,26,27)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;;s1s3;s4d7;s5d8;d6s8;s7d11;d9;;s17;;s19;s12;s16;;t1;s9d10;s10s16s21;s13s17s19;s18s20s22;d17;s14s23;s15;s23;s23;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.7007,2.5419,0;1.7371,-2.9989,0;-3.0026,2.1855,0;-2.0532,2.4997,0;1.7327,-1.9989,0;.8673,-3.5028,0;-2.5938,4.1485,0;-.0024,-2.0015,0;1.6782,4.0979,0;.3675,5.0531,0;-3.7514,2.8562,0;-1.845,3.4779,0;.8674,-1.4976,0;-.0069,-3.0066,0;-3.5507,3.8411,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8943,3.788,0;.8674,2.5126,0;-1.5197,-4.8838,0;-5.65,2.2276,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-4.2956,4.5083,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-3.1046,1.696,0;-1.6808,2.1661,0;2.1654,-1.7482,0;.8695,-4.0028,0;-2.4896,4.6376,0;-.435,-1.7508,0;2.1535,3.9426,0;.0743,5.4581,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.0494,4.2633,0;-.7393,3.3126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5196678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p0.sdf

Formula	C₂₃H₁₉F₄N₅O₂
MW	473.43
InChIKey	ZJAGLUHVWZDWLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.69248
PSA	74.39
MR	120.279
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.43432
PM7_Total_Energy_ev	-6464.21122
PM7_Electronic_Energy_ev	-55345.30094
PM7_Dipole_Debye	5.5385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	387.63
PM7_COSMO_Volue_cubic_ang	530.2
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	3.2425739534589604
OPENEYE_Name	2-fluoro-4-[[5-[[(1~{S})-3-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1F)Cn2cncc2CN3CC(=O)N(CC3)c4cccc(c4)OC(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1F)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)OC(F)(F)F
InChI	1/C23H19F4N5O2/c24-21-8-16(4-5-17(21)10-28)12-31-15-29-11-19(31)13-30-6-7-32(22(33)14-30)18-2-1-3-20(9-18)34-23(25,26)27/h1-5,8-9,11,15H,6-7,12-14H2
InChI_3D	1S/C23H19F4N5O2/c24-21-8-16(4-5-17(21)10-28)12-31-15-29-11-19(31)13-30-6-7-32(22(33)14-30)18-2-1-3-20(9-18)34-23(25,26)27/h1-5,8-9,11,15H,6-7,12-14H2
AuxInfo	1/0/N:2,5,6,4,3,20,19,7,8,1,9,21,22,18,10,12,11,13,16,14,15,17,23,31,32,33,34,24,25,28,26,27,29,30/E:(25,26,27)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;;s1s3;s4d7;s5d8;d6s8;s7d11;d9;;s17;;s19;s12;s16;;t1;s9d10;s10s16s21;s13s17s19;s18s20s22;d17;s14s23;s15;s23;s23;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.7007,2.5419,0;1.7371,-2.9989,0;-3.0026,2.1855,0;-2.0532,2.4997,0;1.7327,-1.9989,0;.8673,-3.5028,0;-2.5938,4.1485,0;-.0024,-2.0015,0;1.6782,4.0979,0;.3675,5.0531,0;-3.7514,2.8562,0;-1.845,3.4779,0;.8674,-1.4976,0;-.0069,-3.0066,0;-3.5507,3.8411,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8943,3.788,0;.8674,2.5126,0;-1.5197,-4.8838,0;-5.65,2.2276,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-4.2956,4.5083,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-3.1046,1.696,0;-1.6808,2.1661,0;2.1654,-1.7482,0;.8695,-4.0028,0;-2.4896,4.6376,0;-.435,-1.7508,0;2.1535,3.9426,0;.0743,5.4581,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.0494,4.2633,0;-.7393,3.3126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5196678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p0.sdf