CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192706 (2535127)

Formula C₂₄H₁₈F₃N₅O₃

MW 481.44

InChIKey BQUHNJCHJGDHQN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.97658

PSA 105.7

MR 120.754

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.27799

PM7_Total_Energy_ev -6403.03505

PM7_Electronic_Energy_ev -54745.55744

PM7_Dipole_Debye 6.67386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 429.35

PM7_COSMO_Volue_cubic_ang 535.69

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.7568999936443372

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

SMILES C(#N)c1cc(cc(c1)Oc2c(ccn(c2=O)Cc3n[nH]c(=O)n3C)C(F)(F)F)c4ccc(cc4)C

Canonical_SMILES N#Cc1cc(cc(c1)c1ccc(cc1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C24H18F3N5O3/c1-14-3-5-16(6-4-14)17-9-15(12-28)10-18(11-17)35-21-19(24(25,26)27)7-8-32(22(21)33)13-20-29-30-23(34)31(20)2/h3-11H,13H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C24H18F3N5O3/c1-14-3-5-16(6-4-14)17-9-15(12-28)10-18(11-17)35-21-19(24(25,26)27)7-8-32(22(21)33)13-20-29-30-23(34)31(20)2/h3-11H,13H2,1-2H3,(H,30,34)

AuxInfo 1/1/N:21,22,4,5,2,3,14,15,6,7,8,1,23,12,9,10,11,13,16,19,17,18,20,24,33,34,35,25,26,27,29,28,30,31,32/E:(3,4)(5,6)(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;s4d5;d7s8;;d14;s14;d16;s17;;;s12;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s22;d18;d20;s13s17;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:5.8596,.3717,0;3.2651,3.8755,0;5.0001,3.8705,0;3.268,4.8807,0;5.003,4.8757,0;4.9921,1.8717,0;4.1223,.3704,0;3.257,1.8742,0;4.9936,.8717,0;4.1312,3.3755,0;4.1283,2.3755,0;4.137,5.3859,0;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;4.1399,6.3859,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;6.7256,-.1283,0;.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;2.8317,3.6261,0;5.432,3.6186,0;2.835,5.1307,0;5.4375,5.1231,0;5.4255,2.1211,0;4.1231,-.1296,0;2.8251,2.1261,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6399,6.3873,0;4.6399,6.3844,0;4.1413,6.8859,0;-1.9165,4.7647,0;-1.6076,3.8136,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5192706

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192706.sdf

Formula	C₂₄H₁₈F₃N₅O₃
MW	481.44
InChIKey	BQUHNJCHJGDHQN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.97658
PSA	105.7
MR	120.754
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.27799
PM7_Total_Energy_ev	-6403.03505
PM7_Electronic_Energy_ev	-54745.55744
PM7_Dipole_Debye	6.67386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	429.35
PM7_COSMO_Volue_cubic_ang	535.69
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.7568999936443372
OPENEYE_Name	3-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]-5-(p-tolyl)benzonitrile
SMILES	C(#N)c1cc(cc(c1)Oc2c(ccn(c2=O)Cc3n[nH]c(=O)n3C)C(F)(F)F)c4ccc(cc4)C
Canonical_SMILES	N#Cc1cc(cc(c1)c1ccc(cc1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H18F3N5O3/c1-14-3-5-16(6-4-14)17-9-15(12-28)10-18(11-17)35-21-19(24(25,26)27)7-8-32(22(21)33)13-20-29-30-23(34)31(20)2/h3-11H,13H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C24H18F3N5O3/c1-14-3-5-16(6-4-14)17-9-15(12-28)10-18(11-17)35-21-19(24(25,26)27)7-8-32(22(21)33)13-20-29-30-23(34)31(20)2/h3-11H,13H2,1-2H3,(H,30,34)
AuxInfo	1/1/N:21,22,4,5,2,3,14,15,6,7,8,1,23,12,9,10,11,13,16,19,17,18,20,24,33,34,35,25,26,27,29,28,30,31,32/E:(3,4)(5,6)(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;s4d5;d7s8;;d14;s14;d16;s17;;;s12;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s22;d18;d20;s13s17;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:5.8596,.3717,0;3.2651,3.8755,0;5.0001,3.8705,0;3.268,4.8807,0;5.003,4.8757,0;4.9921,1.8717,0;4.1223,.3704,0;3.257,1.8742,0;4.9936,.8717,0;4.1312,3.3755,0;4.1283,2.3755,0;4.137,5.3859,0;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;4.1399,6.3859,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;6.7256,-.1283,0;.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;2.8317,3.6261,0;5.432,3.6186,0;2.835,5.1307,0;5.4375,5.1231,0;5.4255,2.1211,0;4.1231,-.1296,0;2.8251,2.1261,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6399,6.3873,0;4.6399,6.3844,0;4.1413,6.8859,0;-1.9165,4.7647,0;-1.6076,3.8136,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5192706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192706.sdf