CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187028 (2528907)

Formula C₂₀H₁₅F₃N₄O

MW 384.36

InChIKey IVOKDBIUQATRHZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.32538

PSA 70.71

MR 97.0467

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.2439

PM7_Total_Energy_ev -5095.05764

PM7_Electronic_Energy_ev -36380.28262

PM7_Dipole_Debye 4.63948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -2.025

PM7_COSMO_Area_square_ang 387.1

PM7_COSMO_Volue_cubic_ang 432.72

PM7_Electron_Affinity_ev 2.025

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 6.638

PM7_Global_Hardness_ev 3.319

PM7_Global_Softness_ev 0.30129557095510695

PM7_Chemical_Potential_ev -5.344

PM7_Electronigativity_ev 5.344

PM7_Back_Donation_Energy_ev -0.82975

PM7_Electrophilicity_ev 4.302250075323893

OPENEYE_Name 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-~{N}-(p-tolyl)acetamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(cc3)C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CC(=O)Nc1ccc(cc1)C

InChI 1/C20H15F3N4O/c1-13-2-5-15(6-3-13)25-19(28)10-16-8-9-27(26-16)17-7-4-14(12-24)18(11-17)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C20H15F3N4O/c1-13-2-5-15(6-3-13)25-19(28)10-16-8-9-27(26-16)17-7-4-14(12-24)18(11-17)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)

AuxInfo 1/1/N:18,3,4,2,6,7,5,8,10,19,9,1,12,11,15,16,14,13,17,20,26,27,28,21,24,22,23,25/E:(2,3)(5,6)(21,22,23)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;;s12;s16s17;s13;t1;d16;s10s14s22;s15s17;d17;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-5.0751,2.4975,0;-4.5397,4.1478,0;3.0148,.5903,0;-4.119,2.1873,0;-3.5835,3.8376,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-5.2806,3.4762,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.3684,2.8557,0;-.3065,.9518,0;-2.2089,1.5691,0;-6.2318,3.7848,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.4172,2.5471,0;-2.9517,.8996,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-5.4471,2.1633,0;-4.6445,4.6367,0;2.9116,.101,0;-4.0163,1.6979,0;-3.2131,4.1734,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-6.0775,4.2604,0;-6.3861,3.3092,0;-6.7074,3.9391,0;-1.1034,1.736,0;-1.412,.7848,0;-2.0457,2.8818,0;

Duplicates CHEMBL5187028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187028.sdf

Formula	C₂₀H₁₅F₃N₄O
MW	384.36
InChIKey	IVOKDBIUQATRHZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.32538
PSA	70.71
MR	97.0467
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.2439
PM7_Total_Energy_ev	-5095.05764
PM7_Electronic_Energy_ev	-36380.28262
PM7_Dipole_Debye	4.63948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-2.025
PM7_COSMO_Area_square_ang	387.1
PM7_COSMO_Volue_cubic_ang	432.72
PM7_Electron_Affinity_ev	2.025
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	6.638
PM7_Global_Hardness_ev	3.319
PM7_Global_Softness_ev	0.30129557095510695
PM7_Chemical_Potential_ev	-5.344
PM7_Electronigativity_ev	5.344
PM7_Back_Donation_Energy_ev	-0.82975
PM7_Electrophilicity_ev	4.302250075323893
OPENEYE_Name	2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-~{N}-(p-tolyl)acetamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(cc3)C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CC(=O)Nc1ccc(cc1)C
InChI	1/C20H15F3N4O/c1-13-2-5-15(6-3-13)25-19(28)10-16-8-9-27(26-16)17-7-4-14(12-24)18(11-17)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C20H15F3N4O/c1-13-2-5-15(6-3-13)25-19(28)10-16-8-9-27(26-16)17-7-4-14(12-24)18(11-17)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)
AuxInfo	1/1/N:18,3,4,2,6,7,5,8,10,19,9,1,12,11,15,16,14,13,17,20,26,27,28,21,24,22,23,25/E:(2,3)(5,6)(21,22,23)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;;s12;s16s17;s13;t1;d16;s10s14s22;s15s17;d17;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-5.0751,2.4975,0;-4.5397,4.1478,0;3.0148,.5903,0;-4.119,2.1873,0;-3.5835,3.8376,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-5.2806,3.4762,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.3684,2.8557,0;-.3065,.9518,0;-2.2089,1.5691,0;-6.2318,3.7848,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.4172,2.5471,0;-2.9517,.8996,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-5.4471,2.1633,0;-4.6445,4.6367,0;2.9116,.101,0;-4.0163,1.6979,0;-3.2131,4.1734,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-6.0775,4.2604,0;-6.3861,3.3092,0;-6.7074,3.9391,0;-1.1034,1.736,0;-1.412,.7848,0;-2.0457,2.8818,0;
Duplicates	CHEMBL5187028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187028.sdf