CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198604 (2541528)

Formula C₁₉H₁₃F₄N₅O

MW 403.34

InChIKey VNBSQDRQJNNOBY-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.68748

PSA 82.74

MR 95.2294

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.68759

PM7_Total_Energy_ev -5596.6593

PM7_Electronic_Energy_ev -37690.95173

PM7_Dipole_Debye 7.29767

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 397.93

PM7_COSMO_Volue_cubic_ang 434.22

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -5.518

PM7_Electronigativity_ev 5.518

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 4.434652490533061

OPENEYE_Name 1-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-3-(4-fluorophenyl)urea

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

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

InChI 1/C19H13F4N5O/c20-13-2-4-14(5-3-13)26-18(29)25-11-15-7-8-28(27-15)16-6-1-12(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H2,25,26,29)/f/h25-26H

InChI_3D 1S/C19H13F4N5O/c20-13-2-4-14(5-3-13)26-18(29)25-11-15-7-8-28(27-15)16-6-1-12(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H2,25,26,29)

AuxInfo 1/1/N:2,6,7,4,5,3,8,10,9,1,18,11,15,14,16,13,12,17,19,26,27,28,29,20,24,23,21,22,25/E:(2,3)(4,5)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;;s16;s12;t1;d16;s10s13s21;s14s17;s17s18;d17;s15;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s23;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-4.6458,.5388,0;-6.1393,-.807,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-6.8821,-1.4765,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-4.0071,1.6973,0;-2.313,2.0581,0;

Duplicates CHEMBL5198604

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198604.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198604.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198604.sdf

Formula	C₁₉H₁₃F₄N₅O
MW	403.34
InChIKey	VNBSQDRQJNNOBY-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.68748
PSA	82.74
MR	95.2294
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.68759
PM7_Total_Energy_ev	-5596.6593
PM7_Electronic_Energy_ev	-37690.95173
PM7_Dipole_Debye	7.29767
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	397.93
PM7_COSMO_Volue_cubic_ang	434.22
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-5.518
PM7_Electronigativity_ev	5.518
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	4.434652490533061
OPENEYE_Name	1-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)Nc3ccc(cc3)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)Nc1ccc(cc1)F
InChI	1/C19H13F4N5O/c20-13-2-4-14(5-3-13)26-18(29)25-11-15-7-8-28(27-15)16-6-1-12(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H2,25,26,29)/f/h25-26H
InChI_3D	1S/C19H13F4N5O/c20-13-2-4-14(5-3-13)26-18(29)25-11-15-7-8-28(27-15)16-6-1-12(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H2,25,26,29)
AuxInfo	1/1/N:2,6,7,4,5,3,8,10,9,1,18,11,15,14,16,13,12,17,19,26,27,28,29,20,24,23,21,22,25/E:(2,3)(4,5)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;;s16;s12;t1;d16;s10s13s21;s14s17;s17s18;d17;s15;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s23;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-4.6458,.5388,0;-6.1393,-.807,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-6.8821,-1.4765,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-4.0071,1.6973,0;-2.313,2.0581,0;
Duplicates	CHEMBL5198604
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198604.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198604.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198604.sdf