CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189553 (2531641)

Formula C₂₀H₁₉F₃N₄O

MW 388.4

InChIKey JWAXALSSRHHKAS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

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 4.06

logP 4.7642

PSA 59.81

MR 100.136

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.6747

PM7_Total_Energy_ev -5149.62709

PM7_Electronic_Energy_ev -39937.99327

PM7_Dipole_Debye 9.14672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 348.37

PM7_COSMO_Volue_cubic_ang 458.03

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.9215263273503203

OPENEYE_Name ~{N}-(p-tolyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]butanamide

SMILES c1cc(ccc1c2cn(nn2)CCCC(=O)Nc3ccc(cc3)C)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1)C)CCCn1nnc(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C20H19F3N4O/c1-14-4-10-17(11-5-14)24-19(28)3-2-12-27-13-18(25-26-27)15-6-8-16(9-7-15)20(21,22)23/h4-11,13H,2-3,12H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C20H19F3N4O/c1-14-4-10-17(11-5-14)24-19(28)3-2-12-27-13-18(25-26-27)15-6-8-16(9-7-15)20(21,22)23/h4-11,13H,2-3,12H2,1H3,(H,24,28)

AuxInfo 1/1/N:16,18,17,5,6,1,2,3,4,7,8,19,9,11,10,12,13,14,15,20,26,27,28,24,21,22,23,25/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;s11;s15;s17;s18;s12;s14;d21;s9s19s22;s13s15;d15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-2.454,2.7031,0;-3.3238,4.2043,0;-1.5842,3.207,0;-2.454,4.7082,0;;-.2823,-1.76,0;-3.3193,3.2043,0;-1.4662,-3.3849,0;-1.5798,4.2122,0;.3065,-.9518,0;.8012,4.5908,0;-4.1846,2.703,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0656,5.0895,0;1.6664,5.0921,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-2.4539,2.2031,0;-3.7575,4.453,0;-1.1515,2.9564,0;-2.4562,5.2082,0;-.4756,.1543,0;-4.4352,3.1356,0;-3.9339,2.2703,0;-4.6172,2.4523,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;-.0664,5.5895,0;

Duplicates CHEMBL5189553

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189553.sdf

Formula	C₂₀H₁₉F₃N₄O
MW	388.4
InChIKey	JWAXALSSRHHKAS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
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	4.06
logP	4.7642
PSA	59.81
MR	100.136
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.6747
PM7_Total_Energy_ev	-5149.62709
PM7_Electronic_Energy_ev	-39937.99327
PM7_Dipole_Debye	9.14672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	348.37
PM7_COSMO_Volue_cubic_ang	458.03
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.9215263273503203
OPENEYE_Name	~{N}-(p-tolyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]butanamide
SMILES	c1cc(ccc1c2cn(nn2)CCCC(=O)Nc3ccc(cc3)C)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)C)CCCn1nnc(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C20H19F3N4O/c1-14-4-10-17(11-5-14)24-19(28)3-2-12-27-13-18(25-26-27)15-6-8-16(9-7-15)20(21,22)23/h4-11,13H,2-3,12H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C20H19F3N4O/c1-14-4-10-17(11-5-14)24-19(28)3-2-12-27-13-18(25-26-27)15-6-8-16(9-7-15)20(21,22)23/h4-11,13H,2-3,12H2,1H3,(H,24,28)
AuxInfo	1/1/N:16,18,17,5,6,1,2,3,4,7,8,19,9,11,10,12,13,14,15,20,26,27,28,24,21,22,23,25/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;s11;s15;s17;s18;s12;s14;d21;s9s19s22;s13s15;d15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-2.454,2.7031,0;-3.3238,4.2043,0;-1.5842,3.207,0;-2.454,4.7082,0;;-.2823,-1.76,0;-3.3193,3.2043,0;-1.4662,-3.3849,0;-1.5798,4.2122,0;.3065,-.9518,0;.8012,4.5908,0;-4.1846,2.703,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0656,5.0895,0;1.6664,5.0921,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-2.4539,2.2031,0;-3.7575,4.453,0;-1.1515,2.9564,0;-2.4562,5.2082,0;-.4756,.1543,0;-4.4352,3.1356,0;-3.9339,2.2703,0;-4.6172,2.4523,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;-.0664,5.5895,0;
Duplicates	CHEMBL5189553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189553.sdf