CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194465_t0 (2537077)

Formula C₂₀H₁₄F₃N₅O₃

MW 429.36

InChIKey CHDOJNWKZWGGKU-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 6

Unbranched_Chain 3

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 2.27

logP 4.44898

PSA 120.37

MR 102.813

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.20244

PM7_Total_Energy_ev -5855.05972

PM7_Electronic_Energy_ev -44118.25837

PM7_Dipole_Debye 11.27602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 396.64

PM7_COSMO_Volue_cubic_ang 469.25

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -6.0305

PM7_Electronigativity_ev 6.0305

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 4.6051576864632136

OPENEYE_Name ~{N}-[2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-4-nitro-benzamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CCNC(=O)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CCNC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C20H14F3N5O3/c21-20(22,23)18-11-17(6-3-14(18)12-24)27-10-8-15(26-27)7-9-25-19(29)13-1-4-16(5-2-13)28(30)31/h1-6,8,10-11H,7,9H2,(H,25,29)/f/h25H

InChI_3D 1S/C20H15F3N5O3/c21-20(22,23)18-11-17(6-3-14(18)12-24)27-10-8-15(26-27)7-9-25-19(29)13-1-4-16(5-2-13)28(30)31/h1-6,8,10-11H,7,9H2,(H,25,29)(H,30,31)

AuxInfo 1/1/N:3,4,2,6,7,5,18,8,19,10,9,1,12,11,16,15,14,13,17,20,29,30,31,21,24,22,23,25,27,26,28/E:(1,2)(4,5)(21,22,23)(30,31)/F:m/E:m/CRV:28.5/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;s12;s16;s18;s13;t1;d16;s10s14s22;s17s19;s15;s25;d17;d25;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-5.5951,.8453,0;-5.0596,2.4956,0;3.0148,.5903,0;-6.5512,1.1555,0;-6.0157,2.8058,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-4.8541,1.5169,0;3.4374,2.5504,0;2.2648,1.2595,0;-6.7664,2.1373,0;-.3065,.9518,0;-3.9029,1.2082,0;-1.2577,1.2604,0;-2.2089,1.5691,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-3.1601,1.8777,0;-7.7175,2.446,0;-8.4604,1.7765,0;-3.6946,.2302,0;-7.9259,3.424,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-5.4902,.3564,0;-4.6877,2.8297,0;2.9116,.101,0;-6.9216,.8197,0;-6.1184,3.2951,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.2642,2.3667,0;

Duplicates CHEMBL5194465_t0;CHEMBL5194465_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194465_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194465_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194465_t0.sdf

Formula	C₂₀H₁₄F₃N₅O₃
MW	429.36
InChIKey	CHDOJNWKZWGGKU-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	6
Unbranched_Chain	3
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	2.27
logP	4.44898
PSA	120.37
MR	102.813
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.20244
PM7_Total_Energy_ev	-5855.05972
PM7_Electronic_Energy_ev	-44118.25837
PM7_Dipole_Debye	11.27602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	396.64
PM7_COSMO_Volue_cubic_ang	469.25
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-6.0305
PM7_Electronigativity_ev	6.0305
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	4.6051576864632136
OPENEYE_Name	~{N}-[2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-4-nitro-benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CCNC(=O)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CCNC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C20H14F3N5O3/c21-20(22,23)18-11-17(6-3-14(18)12-24)27-10-8-15(26-27)7-9-25-19(29)13-1-4-16(5-2-13)28(30)31/h1-6,8,10-11H,7,9H2,(H,25,29)/f/h25H
InChI_3D	1S/C20H15F3N5O3/c21-20(22,23)18-11-17(6-3-14(18)12-24)27-10-8-15(26-27)7-9-25-19(29)13-1-4-16(5-2-13)28(30)31/h1-6,8,10-11H,7,9H2,(H,25,29)(H,30,31)
AuxInfo	1/1/N:3,4,2,6,7,5,18,8,19,10,9,1,12,11,16,15,14,13,17,20,29,30,31,21,24,22,23,25,27,26,28/E:(1,2)(4,5)(21,22,23)(30,31)/F:m/E:m/CRV:28.5/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;s12;s16;s18;s13;t1;d16;s10s14s22;s17s19;s15;s25;d17;d25;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-5.5951,.8453,0;-5.0596,2.4956,0;3.0148,.5903,0;-6.5512,1.1555,0;-6.0157,2.8058,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-4.8541,1.5169,0;3.4374,2.5504,0;2.2648,1.2595,0;-6.7664,2.1373,0;-.3065,.9518,0;-3.9029,1.2082,0;-1.2577,1.2604,0;-2.2089,1.5691,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-3.1601,1.8777,0;-7.7175,2.446,0;-8.4604,1.7765,0;-3.6946,.2302,0;-7.9259,3.424,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-5.4902,.3564,0;-4.6877,2.8297,0;2.9116,.101,0;-6.9216,.8197,0;-6.1184,3.2951,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.2642,2.3667,0;
Duplicates	CHEMBL5194465_t0;CHEMBL5194465_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194465_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194465_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194465_t0.sdf