CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188106 (2530048)

Formula C₁₉H₁₀F₆N₆O

MW 452.33

InChIKey XFAWILMALHSKCU-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.43308

PSA 110.48

MR 97.3524

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.3001

PM7_Total_Energy_ev -6673.90448

PM7_Electronic_Energy_ev -47341.48208

PM7_Dipole_Debye 5.76551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev -1.922

PM7_COSMO_Area_square_ang 395.58

PM7_COSMO_Volue_cubic_ang 471.4

PM7_Electron_Affinity_ev 1.922

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -6.049

PM7_Electronigativity_ev 6.049

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 4.433050763266295

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridyl)prop-2-enamide

SMILES C(#N)c1cc(cnc1)C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N

Canonical_SMILES N#Cc1cncc(c1)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N

InChI 1/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/f/h27H2

InChI_3D 1S/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/b15-8+

AuxInfo 1/1/N:2,3,4,5,1,6,7,15,8,9,10,11,12,13,16,17,14,18,19,27,28,29,30,31,32,20,25,21,22,23,24,26/E:(2,3)(13,14)(18,19)(20,21,22,23,24,25)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHH/rB:;;;;;;;s1d2s6;d3s4;s2d7;s3d5;d4s5;s10;;s11w15;s16;s12;s13;t1;d6s7;d8s14;d14;s8s15s23;s17;d17;s18;s18;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s15;s25;s25;/rC:-1.7328,-.0038,0;;6.4114,-2.9336,0;6.2399,-1.207,0;7.8209,-1.9216,0;-.8675,1.5027,0;.8675,1.5027,0;3.3507,-2.8758,0;-.8675,.4975,0;5.8258,-2.123,0;.8675,.4975,0;7.4068,-2.8376,0;7.2395,-1.1017,0;4.8309,-2.2234,0;2.3803,-1.3797,0;2.3818,-.3797,0;3.2485,.119,0;7.9889,-3.6508,0;7.6514,-.1904,0;-2.5981,-.505,0;0,2.0104,0;4.3276,-3.0892,0;4.1647,-1.4754,0;3.2456,-1.881,0;3.25,1.119,0;4.1138,-.3822,0;8.802,-3.0687,0;7.1757,-4.2328,0;8.5709,-4.4639,0;6.7401,.2214,0;8.5626,-.6023,0;8.0632,.7208,0;0,-.5,0;6.2055,-3.3893,0;5.9471,-.8017,0;8.3186,-1.8736,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9782,-3.2094,0;1.9469,-1.6291,0;2.8173,1.3697,0;3.6833,1.3684,0;

Duplicates CHEMBL5188106

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188106.sdf

Formula	C₁₉H₁₀F₆N₆O
MW	452.33
InChIKey	XFAWILMALHSKCU-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.43308
PSA	110.48
MR	97.3524
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.3001
PM7_Total_Energy_ev	-6673.90448
PM7_Electronic_Energy_ev	-47341.48208
PM7_Dipole_Debye	5.76551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	-1.922
PM7_COSMO_Area_square_ang	395.58
PM7_COSMO_Volue_cubic_ang	471.4
PM7_Electron_Affinity_ev	1.922
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-6.049
PM7_Electronigativity_ev	6.049
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	4.433050763266295
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridyl)prop-2-enamide
SMILES	C(#N)c1cc(cnc1)C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N
Canonical_SMILES	N#Cc1cncc(c1)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N
InChI	1/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/f/h27H2
InChI_3D	1S/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/b15-8+
AuxInfo	1/1/N:2,3,4,5,1,6,7,15,8,9,10,11,12,13,16,17,14,18,19,27,28,29,30,31,32,20,25,21,22,23,24,26/E:(2,3)(13,14)(18,19)(20,21,22,23,24,25)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHH/rB:;;;;;;;s1d2s6;d3s4;s2d7;s3d5;d4s5;s10;;s11w15;s16;s12;s13;t1;d6s7;d8s14;d14;s8s15s23;s17;d17;s18;s18;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s15;s25;s25;/rC:-1.7328,-.0038,0;;6.4114,-2.9336,0;6.2399,-1.207,0;7.8209,-1.9216,0;-.8675,1.5027,0;.8675,1.5027,0;3.3507,-2.8758,0;-.8675,.4975,0;5.8258,-2.123,0;.8675,.4975,0;7.4068,-2.8376,0;7.2395,-1.1017,0;4.8309,-2.2234,0;2.3803,-1.3797,0;2.3818,-.3797,0;3.2485,.119,0;7.9889,-3.6508,0;7.6514,-.1904,0;-2.5981,-.505,0;0,2.0104,0;4.3276,-3.0892,0;4.1647,-1.4754,0;3.2456,-1.881,0;3.25,1.119,0;4.1138,-.3822,0;8.802,-3.0687,0;7.1757,-4.2328,0;8.5709,-4.4639,0;6.7401,.2214,0;8.5626,-.6023,0;8.0632,.7208,0;0,-.5,0;6.2055,-3.3893,0;5.9471,-.8017,0;8.3186,-1.8736,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9782,-3.2094,0;1.9469,-1.6291,0;2.8173,1.3697,0;3.6833,1.3684,0;
Duplicates	CHEMBL5188106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188106.sdf