CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186217_t0 (2528050)

Formula C₂₀H₁₄F₃N₅O₃

MW 429.36

InChIKey JNBPMYURRQJNGT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.71488

PSA 120.37

MR 102.972

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.34445

PM7_Total_Energy_ev -5855.09067

PM7_Electronic_Energy_ev -42371.15202

PM7_Dipole_Debye 10.64355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -2.081

PM7_COSMO_Area_square_ang 417.2

PM7_COSMO_Volue_cubic_ang 468.25

PM7_Electron_Affinity_ev 2.081

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -5.9585

PM7_Electronigativity_ev 5.9585

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 4.578171792392006

OPENEYE_Name ~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-pyrazol-3-yl]methyl]-4-nitro-benzamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2cc(c(n2)CNC(=O)c3ccc(cc3)[N+](=O)[O-])C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1nc(c(c1)C)CNC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C20H14F3N5O3/c1-12-11-27(16-7-4-14(9-24)17(8-16)20(21,22)23)26-18(12)10-25-19(29)13-2-5-15(6-3-13)28(30)31/h2-8,11H,10H2,1H3,(H,25,29)/f/h25H

InChI_3D 1S/C20H15F3N5O3/c1-12-11-27(16-7-4-14(9-24)17(8-16)20(21,22)23)26-18(12)10-25-19(29)13-2-5-15(6-3-13)28(30)31/h2-8,11H,10H2,1H3,(H,25,29)(H,30,31)

AuxInfo 1/1/N:18,3,4,2,6,7,5,8,1,19,9,13,11,10,15,14,12,16,17,20,29,30,31,21,24,22,23,25,27,26,28/E:(2,3)(5,6)(21,22,23)(30,31)/F:m/E:m/CRV:28.5/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2;s3d4;s8d10;d9;s5d8;s6d7;s13;s11;s13;s16;s12;t1;d16;s9s14s22;s17s19;s15;s25;d17;d25;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-.5888,-.8082,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.7664,2.1373,0;-7.5092,1.4679,0;-2.7434,-.0784,0;-6.9747,3.1154,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;2.1108,2.5773,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;

Duplicates CHEMBL5186217_t0;CHEMBL5186217_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186217_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186217_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186217_t0.sdf

Formula	C₂₀H₁₄F₃N₅O₃
MW	429.36
InChIKey	JNBPMYURRQJNGT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.71488
PSA	120.37
MR	102.972
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.34445
PM7_Total_Energy_ev	-5855.09067
PM7_Electronic_Energy_ev	-42371.15202
PM7_Dipole_Debye	10.64355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-2.081
PM7_COSMO_Area_square_ang	417.2
PM7_COSMO_Volue_cubic_ang	468.25
PM7_Electron_Affinity_ev	2.081
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-5.9585
PM7_Electronigativity_ev	5.9585
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	4.578171792392006
OPENEYE_Name	~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-pyrazol-3-yl]methyl]-4-nitro-benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2cc(c(n2)CNC(=O)c3ccc(cc3)[N+](=O)[O-])C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1nc(c(c1)C)CNC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C20H14F3N5O3/c1-12-11-27(16-7-4-14(9-24)17(8-16)20(21,22)23)26-18(12)10-25-19(29)13-2-5-15(6-3-13)28(30)31/h2-8,11H,10H2,1H3,(H,25,29)/f/h25H
InChI_3D	1S/C20H15F3N5O3/c1-12-11-27(16-7-4-14(9-24)17(8-16)20(21,22)23)26-18(12)10-25-19(29)13-2-5-15(6-3-13)28(30)31/h2-8,11H,10H2,1H3,(H,25,29)(H,30,31)
AuxInfo	1/1/N:18,3,4,2,6,7,5,8,1,19,9,13,11,10,15,14,12,16,17,20,29,30,31,21,24,22,23,25,27,26,28/E:(2,3)(5,6)(21,22,23)(30,31)/F:m/E:m/CRV:28.5/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2;s3d4;s8d10;d9;s5d8;s6d7;s13;s11;s13;s16;s12;t1;d16;s9s14s22;s17s19;s15;s25;d17;d25;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-.5888,-.8082,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.7664,2.1373,0;-7.5092,1.4679,0;-2.7434,-.0784,0;-6.9747,3.1154,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;2.1108,2.5773,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;
Duplicates	CHEMBL5186217_t0;CHEMBL5186217_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186217_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186217_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186217_t0.sdf