CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196306 (2539071)

Formula C₂₀H₁₂F₃N₅O

MW 395.35

InChIKey CQBUWHLMHLJGEC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.95536

PSA 94.5

MR 95.4792

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.89559

PM7_Total_Energy_ev -5239.56944

PM7_Electronic_Energy_ev -36591.32124

PM7_Dipole_Debye 9.07011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 395.89

PM7_COSMO_Volue_cubic_ang 445.44

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -6.0005

PM7_Electronigativity_ev 6.0005

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 4.622673032481705

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

SMILES C(#N)c1ccc(cc1)C(=O)NCc2ccn(n2)c3ccc(c(c3)C(F)(F)F)C#N

Canonical_SMILES N#Cc1ccc(cc1)C(=O)NCc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N

InChI 1/C20H12F3N5O/c21-20(22,23)18-9-17(6-5-15(18)11-25)28-8-7-16(27-28)12-26-19(29)14-3-1-13(10-24)2-4-14/h1-9H,12H2,(H,26,29)/f/h26H

InChI_3D 1S/C20H12F3N5O/c21-20(22,23)18-9-17(6-5-15(18)11-25)28-8-7-16(27-28)12-26-19(29)14-3-1-13(10-24)2-4-14/h1-9H,12H2,(H,26,29)

AuxInfo 1/1/N:3,4,6,7,5,8,9,11,10,1,2,19,12,14,13,17,16,15,18,20,27,28,29,21,22,25,23,24,26/E:(1,2)(3,4)(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;;d9;s1s3d4;s2s5;s6d7;s10d13;s8d10;s9;s14;s17;s15;t1;t2;d17;s11s16s23;s18s19;d18;s20;s20;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s25;/rC:-6.7664,2.1373,0;5.1291,2.1857,0;-5.0742,2.5003,0;-5.6097,.85,0;3.9712,.8996,0;-4.1181,2.1901,0;-4.6536,.5398,0;3.0148,.5903,0;;2.4809,2.2411,0;1.0015,0,0;-5.8152,1.8287,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;-7.7175,2.446,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-5.1791,2.9892,0;-5.9816,.5158,0;4.3428,.565,0;-3.7477,2.5259,0;-4.5509,.0504,0;2.9116,.101,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;

Duplicates CHEMBL5196306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196306.sdf

Formula	C₂₀H₁₂F₃N₅O
MW	395.35
InChIKey	CQBUWHLMHLJGEC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.95536
PSA	94.5
MR	95.4792
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.89559
PM7_Total_Energy_ev	-5239.56944
PM7_Electronic_Energy_ev	-36591.32124
PM7_Dipole_Debye	9.07011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	395.89
PM7_COSMO_Volue_cubic_ang	445.44
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-6.0005
PM7_Electronigativity_ev	6.0005
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	4.622673032481705
OPENEYE_Name	4-cyano-~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)NCc2ccn(n2)c3ccc(c(c3)C(F)(F)F)C#N
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)NCc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N
InChI	1/C20H12F3N5O/c21-20(22,23)18-9-17(6-5-15(18)11-25)28-8-7-16(27-28)12-26-19(29)14-3-1-13(10-24)2-4-14/h1-9H,12H2,(H,26,29)/f/h26H
InChI_3D	1S/C20H12F3N5O/c21-20(22,23)18-9-17(6-5-15(18)11-25)28-8-7-16(27-28)12-26-19(29)14-3-1-13(10-24)2-4-14/h1-9H,12H2,(H,26,29)
AuxInfo	1/1/N:3,4,6,7,5,8,9,11,10,1,2,19,12,14,13,17,16,15,18,20,27,28,29,21,22,25,23,24,26/E:(1,2)(3,4)(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;;d9;s1s3d4;s2s5;s6d7;s10d13;s8d10;s9;s14;s17;s15;t1;t2;d17;s11s16s23;s18s19;d18;s20;s20;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s25;/rC:-6.7664,2.1373,0;5.1291,2.1857,0;-5.0742,2.5003,0;-5.6097,.85,0;3.9712,.8996,0;-4.1181,2.1901,0;-4.6536,.5398,0;3.0148,.5903,0;;2.4809,2.2411,0;1.0015,0,0;-5.8152,1.8287,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;-7.7175,2.446,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-5.1791,2.9892,0;-5.9816,.5158,0;4.3428,.565,0;-3.7477,2.5259,0;-4.5509,.0504,0;2.9116,.101,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;
Duplicates	CHEMBL5196306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196306.sdf