CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195851 (2538586)

Formula C₂₄H₁₅F₃N₆O₃

MW 492.42

InChIKey HONDMDXBVBJABH-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.53986

PSA 129.49

MR 120.503

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.32244

PM7_Total_Energy_ev -6547.82219

PM7_Electronic_Energy_ev -56718.53474

PM7_Dipole_Debye 3.03746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 417.1

PM7_COSMO_Volue_cubic_ang 544.17

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.5505

PM7_Electronigativity_ev 5.5505

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.8659869808006024

OPENEYE_Name 3-(3-cyanophenyl)-5-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile

SMILES C(#N)c1cccc(c1)c2cc(cc(c2)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C#N

Canonical_SMILES N#Cc1cc(cc(c1)c1cccc(c1)C#N)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C24H15F3N6O3/c1-32-20(30-31-23(32)35)13-33-6-5-19(24(25,26)27)21(22(33)34)36-18-9-15(12-29)8-17(10-18)16-4-2-3-14(7-16)11-28/h2-10H,13H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C24H15F3N6O3/c1-32-20(30-31-23(32)35)13-33-6-5-19(24(25,26)27)21(22(33)34)36-18-9-15(12-29)8-17(10-18)16-4-2-3-14(7-16)11-28/h2-10H,13H2,1H3,(H,31,35)

AuxInfo 1/1/N:22,3,4,5,15,16,6,7,8,9,1,2,23,10,11,12,13,14,17,20,18,19,21,24,34,35,36,25,26,27,28,30,29,31,32,33/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s1s4d6;s2d7s8;d5s6;s7d9s12;d8s9;;d15;s15;d17;s18;;;;s20;s17;t1;t2;d20;s21s27;s16s19s23;s20s21s22;d19;d21;s14s18;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s15;s16;s22;s22;s22;s23;s23;s28;/rC:6.7375,-2.136,0;4.1312,3.3755,0;7.6036,.3665,0;7.6007,-.6335,0;6.733,.8691,0;5.8655,-.6334,0;4.9921,1.8717,0;3.257,1.8742,0;4.1223,.3704,0;6.7361,-1.136,0;4.1283,2.3755,0;5.8596,.3717,0;4.9936,.8717,0;3.2496,.869,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;6.739,-3.136,0;4.1341,4.3755,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;1,-1,0;-1,-1,0;0,-2,0;8.0369,.6159,0;8.0337,-.8835,0;6.7345,1.3691,0;5.4333,-.8847,0;5.4255,2.1211,0;2.8251,2.1261,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5195851

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195851.sdf

Formula	C₂₄H₁₅F₃N₆O₃
MW	492.42
InChIKey	HONDMDXBVBJABH-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.53986
PSA	129.49
MR	120.503
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.32244
PM7_Total_Energy_ev	-6547.82219
PM7_Electronic_Energy_ev	-56718.53474
PM7_Dipole_Debye	3.03746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	417.1
PM7_COSMO_Volue_cubic_ang	544.17
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.5505
PM7_Electronigativity_ev	5.5505
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.8659869808006024
OPENEYE_Name	3-(3-cyanophenyl)-5-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile
SMILES	C(#N)c1cccc(c1)c2cc(cc(c2)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C#N
Canonical_SMILES	N#Cc1cc(cc(c1)c1cccc(c1)C#N)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H15F3N6O3/c1-32-20(30-31-23(32)35)13-33-6-5-19(24(25,26)27)21(22(33)34)36-18-9-15(12-29)8-17(10-18)16-4-2-3-14(7-16)11-28/h2-10H,13H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C24H15F3N6O3/c1-32-20(30-31-23(32)35)13-33-6-5-19(24(25,26)27)21(22(33)34)36-18-9-15(12-29)8-17(10-18)16-4-2-3-14(7-16)11-28/h2-10H,13H2,1H3,(H,31,35)
AuxInfo	1/1/N:22,3,4,5,15,16,6,7,8,9,1,2,23,10,11,12,13,14,17,20,18,19,21,24,34,35,36,25,26,27,28,30,29,31,32,33/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s1s4d6;s2d7s8;d5s6;s7d9s12;d8s9;;d15;s15;d17;s18;;;;s20;s17;t1;t2;d20;s21s27;s16s19s23;s20s21s22;d19;d21;s14s18;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s15;s16;s22;s22;s22;s23;s23;s28;/rC:6.7375,-2.136,0;4.1312,3.3755,0;7.6036,.3665,0;7.6007,-.6335,0;6.733,.8691,0;5.8655,-.6334,0;4.9921,1.8717,0;3.257,1.8742,0;4.1223,.3704,0;6.7361,-1.136,0;4.1283,2.3755,0;5.8596,.3717,0;4.9936,.8717,0;3.2496,.869,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;6.739,-3.136,0;4.1341,4.3755,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;1,-1,0;-1,-1,0;0,-2,0;8.0369,.6159,0;8.0337,-.8835,0;6.7345,1.3691,0;5.4333,-.8847,0;5.4255,2.1211,0;2.8251,2.1261,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5195851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195851.sdf