CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187285 (2529181)

Formula C₂₁H₁₆F₃N₃O

MW 383.38

InChIKey BNRGCYLFZDIUNR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.8145

PSA 46.92

MR 100.647

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.25243

PM7_Total_Energy_ev -5044.9851

PM7_Electronic_Energy_ev -35263.82368

PM7_Dipole_Debye 7.87412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 399.67

PM7_COSMO_Volue_cubic_ang 435.62

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 3.3978757763975156

OPENEYE_Name 3-ethynyl-4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

SMILES C#Cc1cc(ccc1C)C(=O)Nc2cc(cc(c2)n3cc(nc3)C)C(F)(F)F

Canonical_SMILES C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C

InChI 1/C21H16F3N3O/c1-4-15-7-16(6-5-13(15)2)20(28)26-18-8-17(21(22,23)24)9-19(10-18)27-11-14(3)25-12-27/h1,5-12H,2-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C21H16F3N3O/c1-4-15-7-16(6-5-13(15)2)20(28)26-18-8-17(21(22,23)24)9-19(10-18)27-11-14(3)25-12-27/h1,5-12H,2-3H3,(H,26,28)

AuxInfo 1/1/N:1,19,20,2,4,3,5,7,6,8,9,10,13,17,11,12,14,16,15,18,21,26,27,28,22,24,23,25/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;s2s5;s3d5;s4d11;d6s7;s6d8;d7s8;d9;s12;s13;s17;s14;d10s17;s9s10s15;s16s18;d18;s21;s21;s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s24;/rC:6.8709,4.1115,0;6.0049,4.6115,0;3.3978,6.1062,0;4.2669,6.6114,0;4.2698,4.6062,0;-.0604,2.0906,0;.8027,3.5959,0;1.6747,2.0959,0;;1.6196,0,0;5.1388,5.1114,0;3.4037,5.1062,0;5.1418,6.1166,0;-.0663,3.0907,0;.8057,1.5907,0;1.6776,3.101,0;.3065,-.9519,0;2.5392,4.6036,0;6.0063,6.6191,0;-.2824,-1.7601,0;-.9345,3.5868,0;1.3079,-.9519,0;.8072,.5907,0;2.5422,3.6036,0;1.6717,5.101,0;-1.4307,2.7186,0;-.4384,4.4551,0;-1.8028,4.083,0;7.3039,3.8615,0;2.9637,6.3543,0;4.2639,7.1114,0;4.2706,4.1062,0;-.4927,1.8394,0;.7998,4.0958,0;2.1077,1.8459,0;-.4756,.1543,0;2.0953,.1539,0;5.755,7.0514,0;6.2576,6.1869,0;6.4386,6.8704,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;2.9759,3.3549,0;

Duplicates CHEMBL5187285

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187285.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187285.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187285.sdf

Formula	C₂₁H₁₆F₃N₃O
MW	383.38
InChIKey	BNRGCYLFZDIUNR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.8145
PSA	46.92
MR	100.647
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.25243
PM7_Total_Energy_ev	-5044.9851
PM7_Electronic_Energy_ev	-35263.82368
PM7_Dipole_Debye	7.87412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	399.67
PM7_COSMO_Volue_cubic_ang	435.62
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	3.3978757763975156
OPENEYE_Name	3-ethynyl-4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILES	C#Cc1cc(ccc1C)C(=O)Nc2cc(cc(c2)n3cc(nc3)C)C(F)(F)F
Canonical_SMILES	C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
InChI	1/C21H16F3N3O/c1-4-15-7-16(6-5-13(15)2)20(28)26-18-8-17(21(22,23)24)9-19(10-18)27-11-14(3)25-12-27/h1,5-12H,2-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C21H16F3N3O/c1-4-15-7-16(6-5-13(15)2)20(28)26-18-8-17(21(22,23)24)9-19(10-18)27-11-14(3)25-12-27/h1,5-12H,2-3H3,(H,26,28)
AuxInfo	1/1/N:1,19,20,2,4,3,5,7,6,8,9,10,13,17,11,12,14,16,15,18,21,26,27,28,22,24,23,25/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;s2s5;s3d5;s4d11;d6s7;s6d8;d7s8;d9;s12;s13;s17;s14;d10s17;s9s10s15;s16s18;d18;s21;s21;s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s24;/rC:6.8709,4.1115,0;6.0049,4.6115,0;3.3978,6.1062,0;4.2669,6.6114,0;4.2698,4.6062,0;-.0604,2.0906,0;.8027,3.5959,0;1.6747,2.0959,0;;1.6196,0,0;5.1388,5.1114,0;3.4037,5.1062,0;5.1418,6.1166,0;-.0663,3.0907,0;.8057,1.5907,0;1.6776,3.101,0;.3065,-.9519,0;2.5392,4.6036,0;6.0063,6.6191,0;-.2824,-1.7601,0;-.9345,3.5868,0;1.3079,-.9519,0;.8072,.5907,0;2.5422,3.6036,0;1.6717,5.101,0;-1.4307,2.7186,0;-.4384,4.4551,0;-1.8028,4.083,0;7.3039,3.8615,0;2.9637,6.3543,0;4.2639,7.1114,0;4.2706,4.1062,0;-.4927,1.8394,0;.7998,4.0958,0;2.1077,1.8459,0;-.4756,.1543,0;2.0953,.1539,0;5.755,7.0514,0;6.2576,6.1869,0;6.4386,6.8704,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;2.9759,3.3549,0;
Duplicates	CHEMBL5187285
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187285.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187285.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187285.sdf