CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191658 (2533993)

Formula C₂₄H₁₈F₃N₅O₃

MW 481.44

InChIKey XEBVNTAGVSTGSU-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 -126.49904

PM7_Total_Energy_ev -6403.07753

PM7_Electronic_Energy_ev -53686.06313

PM7_Dipole_Debye 3.61538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 431.01

PM7_COSMO_Volue_cubic_ang 540.93

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.677426430177367

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

SMILES C(#N)c1cccc(c1)c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES N#Cc1cccc(c1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

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

AuxInfo 1/1/N:21,22,2,3,4,6,5,14,15,8,7,1,23,12,9,10,13,11,16,19,17,18,20,24,33,34,35,25,26,27,29,28,30,31,32/E:(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5s10;s8d11;s6d8;;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:9.1189,2.2472,0;7.3876,4.251,0;8.2515,3.7472,0;6.5163,3.7496,0;4.1283,2.3755,0;3.257,1.8742,0;7.3816,2.2458,0;4.1223,.3704,0;8.2529,2.7472,0;6.5089,2.7445,0;4.9921,1.8717,0;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;5.8596,.3717,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;9.985,1.7472,0;.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;7.389,4.751,0;8.6848,3.9966,0;6.0844,4.0015,0;4.1297,2.8755,0;2.8251,2.1261,0;7.3824,1.7458,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.6096,-.0613,0;6.1096,.8047,0;6.2926,.1217,0;-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 CHEMBL5191658

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191658.sdf

Formula	C₂₄H₁₈F₃N₅O₃
MW	481.44
InChIKey	XEBVNTAGVSTGSU-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	-126.49904
PM7_Total_Energy_ev	-6403.07753
PM7_Electronic_Energy_ev	-53686.06313
PM7_Dipole_Debye	3.61538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	431.01
PM7_COSMO_Volue_cubic_ang	540.93
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.677426430177367
OPENEYE_Name	3-[2-methyl-4-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]phenyl]benzonitrile
SMILES	C(#N)c1cccc(c1)c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	N#Cc1cccc(c1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H18F3N5O3/c1-14-10-17(6-7-18(14)16-5-3-4-15(11-16)12-28)35-21-19(24(25,26)27)8-9-32(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/c1-14-10-17(6-7-18(14)16-5-3-4-15(11-16)12-28)35-21-19(24(25,26)27)8-9-32(22(21)33)13-20-29-30-23(34)31(20)2/h3-11H,13H2,1-2H3,(H,30,34)
AuxInfo	1/1/N:21,22,2,3,4,6,5,14,15,8,7,1,23,12,9,10,13,11,16,19,17,18,20,24,33,34,35,25,26,27,29,28,30,31,32/E:(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5s10;s8d11;s6d8;;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:9.1189,2.2472,0;7.3876,4.251,0;8.2515,3.7472,0;6.5163,3.7496,0;4.1283,2.3755,0;3.257,1.8742,0;7.3816,2.2458,0;4.1223,.3704,0;8.2529,2.7472,0;6.5089,2.7445,0;4.9921,1.8717,0;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;5.8596,.3717,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;9.985,1.7472,0;.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;7.389,4.751,0;8.6848,3.9966,0;6.0844,4.0015,0;4.1297,2.8755,0;2.8251,2.1261,0;7.3824,1.7458,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.6096,-.0613,0;6.1096,.8047,0;6.2926,.1217,0;-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	CHEMBL5191658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191658.sdf