CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197675 (2540567)

Formula C₂₄H₁₈F₃N₅O₃

MW 481.44

InChIKey HSWXICLDSZPABZ-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 -126.7104

PM7_Total_Energy_ev -6403.09037

PM7_Electronic_Energy_ev -53460.17958

PM7_Dipole_Debye 6.2818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 431.53

PM7_COSMO_Volue_cubic_ang 542.23

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.7389090456017944

OPENEYE_Name 4-[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)c1ccc(cc1)c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

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

AuxInfo 1/1/N:21,22,2,3,4,5,7,6,14,15,8,1,23,12,9,10,13,11,16,19,17,18,20,24,33,34,35,25,26,27,29,28,30,31,32/E:(3,4)(5,6)(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6s10;s8d11;s7d8;;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:9.1182,4.2459,0;7.3876,4.251,0;8.2529,2.7472,0;6.5163,3.7496,0;7.3816,2.2458,0;4.1283,2.3755,0;3.257,1.8742,0;4.1223,.3704,0;8.2515,3.7472,0;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;9.985,4.7447,0;.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;8.6859,2.4972,0;6.0844,4.0015,0;7.3824,1.7458,0;4.1297,2.8755,0;2.8251,2.1261,0;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 CHEMBL5197675

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197675.sdf

Formula	C₂₄H₁₈F₃N₅O₃
MW	481.44
InChIKey	HSWXICLDSZPABZ-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	-126.7104
PM7_Total_Energy_ev	-6403.09037
PM7_Electronic_Energy_ev	-53460.17958
PM7_Dipole_Debye	6.2818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	431.53
PM7_COSMO_Volue_cubic_ang	542.23
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.7389090456017944
OPENEYE_Name	4-[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)c1ccc(cc1)c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H18F3N5O3/c1-14-11-17(7-8-18(14)16-5-3-15(12-28)4-6-16)35-21-19(24(25,26)27)9-10-32(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/c1-14-11-17(7-8-18(14)16-5-3-15(12-28)4-6-16)35-21-19(24(25,26)27)9-10-32(22(21)33)13-20-29-30-23(34)31(20)2/h3-11H,13H2,1-2H3,(H,30,34)
AuxInfo	1/1/N:21,22,2,3,4,5,7,6,14,15,8,1,23,12,9,10,13,11,16,19,17,18,20,24,33,34,35,25,26,27,29,28,30,31,32/E:(3,4)(5,6)(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6s10;s8d11;s7d8;;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:9.1182,4.2459,0;7.3876,4.251,0;8.2529,2.7472,0;6.5163,3.7496,0;7.3816,2.2458,0;4.1283,2.3755,0;3.257,1.8742,0;4.1223,.3704,0;8.2515,3.7472,0;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;9.985,4.7447,0;.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;8.6859,2.4972,0;6.0844,4.0015,0;7.3824,1.7458,0;4.1297,2.8755,0;2.8251,2.1261,0;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	CHEMBL5197675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197675.sdf