CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196678_p7 (2539491)

Formula C₂₃H₂₀F₄N₅O₂

MW 474.44

InChIKey ZJAGLUHVWZDWLT-LMDBRENQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.90668

PSA 75.59

MR 121.242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.46579

PM7_Total_Energy_ev -6470.86986

PM7_Electronic_Energy_ev -54395.85632

PM7_Dipole_Debye 13.73117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.977

PM7_LUMO_Energy_ev -4.492

PM7_COSMO_Area_square_ang 403.18

PM7_COSMO_Volue_cubic_ang 532.8

PM7_Electron_Affinity_ev 4.492

PM7_Ionization_Energy_ev 11.977

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -8.2345

PM7_Electronigativity_ev 8.2345

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 9.059050133600534

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

SMILES C(#N)c1ccc(cc1F)Cn2cncc2C[NH+]3CC(=O)N(CC3)c4cccc(c4)OC(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1F)Cn1cncc1C[N@@H+]1CCN(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/p+1/fC23H20F4N5O2/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-4.5374,-.7139,0;1.7371,-2.9989,0;-3.0091,.1075,0;-2.4855,.9595,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.9611,1.8723,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.0139,.1381,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-4.495,1.0206,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4291,2.6914,0;-.2601,2.851,0;-1.5197,-4.8838,0;-5.061,-1.5659,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-5.4945,1.051,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-2.7717,-.3325,0;-1.9857,.9443,0;2.1654,-1.7482,0;.8695,-4.0028,0;-4.1966,2.3134,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5196678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p7.sdf

Formula	C₂₃H₂₀F₄N₅O₂
MW	474.44
InChIKey	ZJAGLUHVWZDWLT-LMDBRENQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.90668
PSA	75.59
MR	121.242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.46579
PM7_Total_Energy_ev	-6470.86986
PM7_Electronic_Energy_ev	-54395.85632
PM7_Dipole_Debye	13.73117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.977
PM7_LUMO_Energy_ev	-4.492
PM7_COSMO_Area_square_ang	403.18
PM7_COSMO_Volue_cubic_ang	532.8
PM7_Electron_Affinity_ev	4.492
PM7_Ionization_Energy_ev	11.977
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-8.2345
PM7_Electronigativity_ev	8.2345
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	9.059050133600534
OPENEYE_Name	2-fluoro-4-[[5-[[(1~{S})-3-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-ium-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1F)Cn2cncc2C[NH+]3CC(=O)N(CC3)c4cccc(c4)OC(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1F)Cn1cncc1C[N@@H+]1CCN(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/p+1/fC23H20F4N5O2/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-4.5374,-.7139,0;1.7371,-2.9989,0;-3.0091,.1075,0;-2.4855,.9595,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.9611,1.8723,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.0139,.1381,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-4.495,1.0206,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4291,2.6914,0;-.2601,2.851,0;-1.5197,-4.8838,0;-5.061,-1.5659,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-5.4945,1.051,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;2.1708,-3.2476,0;-2.7717,-.3325,0;-1.9857,.9443,0;2.1654,-1.7482,0;.8695,-4.0028,0;-4.1966,2.3134,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5196678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196678_p7.sdf