CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196565 (2539367)

Formula C₁₈H₉F₈N₅O

MW 463.3

InChIKey BRBSLTGVCYIYKP-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.8396

PSA 86.69

MR 92.5534

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.00175

PM7_Total_Energy_ev -7283.1324

PM7_Electronic_Energy_ev -49979.89095

PM7_Dipole_Debye 5.65633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -1.875

PM7_COSMO_Area_square_ang 383.5

PM7_COSMO_Volue_cubic_ang 461.8

PM7_Electron_Affinity_ev 1.875

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -6.0145

PM7_Electronigativity_ev 6.0145

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 4.369393676772557

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridyl)prop-2-enamide

SMILES c1cc(nc(c1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)F)F

Canonical_SMILES Fc1ccc(c(n1)F)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N

InChI 1/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/f/h27H2

InChI_3D 1S/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/b12-6+

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,9,10,8,15,11,12,16,13,17,18,25,26,27,28,29,30,31,32,23,19,20,21,22,24/E:(3,4)(9,10)(17,18)(21,22,23,24,25,26)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFFHHHHHHHHH/rB:d1;;;;;d3s4;s1;s3d5;d4s5;s2;d8;s7;;s8w14;s15;s9;s10;d6s13;d11s12;d13;s6s14s21;s16;d16;s11;s12;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s14;s23;s23;/rC:;-.8675,.4975,0;6.6019,-2.6048,0;5.0188,-3.3149,0;6.4252,-4.3309,0;5.0291,.0216,0;5.6074,-2.5001,0;.8675,.4975,0;7.0138,-3.516,0;5.4247,-4.2344,0;-.8675,1.5027,0;.8675,1.5027,0;5.1995,-1.587,0;3.2485,.119,0;2.3818,-.3797,0;2.3803,-1.3797,0;8.0088,-3.6164,0;4.8391,-5.0451,0;5.7002,-.7197,0;0,2.0104,0;4.2193,-1.3812,0;4.1138,-.3822,0;1.5136,-1.8784,0;3.2456,-1.881,0;-1.735,2.0001,0;1.735,2.0001,0;7.9084,-4.6113,0;8.1092,-2.6214,0;9.0037,-3.7168,0;4.0285,-4.4595,0;5.6498,-5.6306,0;4.2536,-5.8557,0;0,-.5,0;-1.3001,.2469,0;6.8947,-2.1995,0;4.5215,-3.2625,0;6.6312,-4.7865,0;5.1332,.5106,0;3.2492,.619,0;1.0809,-1.6278,0;1.5128,-2.3784,0;

Duplicates CHEMBL5196565

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196565.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196565.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196565.sdf

Formula	C₁₈H₉F₈N₅O
MW	463.3
InChIKey	BRBSLTGVCYIYKP-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.8396
PSA	86.69
MR	92.5534
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.00175
PM7_Total_Energy_ev	-7283.1324
PM7_Electronic_Energy_ev	-49979.89095
PM7_Dipole_Debye	5.65633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-1.875
PM7_COSMO_Area_square_ang	383.5
PM7_COSMO_Volue_cubic_ang	461.8
PM7_Electron_Affinity_ev	1.875
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-6.0145
PM7_Electronigativity_ev	6.0145
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	4.369393676772557
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoro-3-pyridyl)prop-2-enamide
SMILES	c1cc(nc(c1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)F)F
Canonical_SMILES	Fc1ccc(c(n1)F)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N
InChI	1/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/f/h27H2
InChI_3D	1S/C18H9F8N5O/c19-13-2-1-11(14(20)29-13)12(15(27)32)6-31-7-28-16(30-31)8-3-9(17(21,22)23)5-10(4-8)18(24,25)26/h1-7H,(H2,27,32)/b12-6+
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,9,10,8,15,11,12,16,13,17,18,25,26,27,28,29,30,31,32,23,19,20,21,22,24/E:(3,4)(9,10)(17,18)(21,22,23,24,25,26)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFFHHHHHHHHH/rB:d1;;;;;d3s4;s1;s3d5;d4s5;s2;d8;s7;;s8w14;s15;s9;s10;d6s13;d11s12;d13;s6s14s21;s16;d16;s11;s12;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s14;s23;s23;/rC:;-.8675,.4975,0;6.6019,-2.6048,0;5.0188,-3.3149,0;6.4252,-4.3309,0;5.0291,.0216,0;5.6074,-2.5001,0;.8675,.4975,0;7.0138,-3.516,0;5.4247,-4.2344,0;-.8675,1.5027,0;.8675,1.5027,0;5.1995,-1.587,0;3.2485,.119,0;2.3818,-.3797,0;2.3803,-1.3797,0;8.0088,-3.6164,0;4.8391,-5.0451,0;5.7002,-.7197,0;0,2.0104,0;4.2193,-1.3812,0;4.1138,-.3822,0;1.5136,-1.8784,0;3.2456,-1.881,0;-1.735,2.0001,0;1.735,2.0001,0;7.9084,-4.6113,0;8.1092,-2.6214,0;9.0037,-3.7168,0;4.0285,-4.4595,0;5.6498,-5.6306,0;4.2536,-5.8557,0;0,-.5,0;-1.3001,.2469,0;6.8947,-2.1995,0;4.5215,-3.2625,0;6.6312,-4.7865,0;5.1332,.5106,0;3.2492,.619,0;1.0809,-1.6278,0;1.5128,-2.3784,0;
Duplicates	CHEMBL5196565
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196565.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196565.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196565.sdf