CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199125 (2542064)

Formula C₁₈H₁₂F₃N₃O₃

MW 375.31

InChIKey GMPDDOUUFBOTOI-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.91488

PSA 93.43

MR 93.8385

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.01594

PM7_Total_Energy_ev -5213.85767

PM7_Electronic_Energy_ev -36487.24631

PM7_Dipole_Debye 9.61479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 348.09

PM7_COSMO_Volue_cubic_ang 399.77

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.818

PM7_Electronigativity_ev 5.818

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 3.923171534538711

OPENEYE_Name 4-[(4~{R})-4-(hydroxymethyl)-2,5-dioxo-4-phenyl-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(NC2=O)(c3ccccc3)CO

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N[C@@](C1=O)(CO)c1ccccc1

InChI 1/C18H12F3N3O3/c19-18(20,21)14-8-13(7-6-11(14)9-22)24-15(26)17(10-25,23-16(24)27)12-4-2-1-3-5-12/h1-8,25H,10H2,(H,23,27)/f/h23H

InChI_3D 1S/C18H12F3N3O3/c19-18(20,21)14-8-13(7-6-11(14)9-22)24-15(26)17(10-25,23-16(24)27)12-4-2-1-3-5-12/h1-8,25H,10H2,(H,23,27)/t17-/m0/s1

AuxInfo 1/1/N:2,3,4,6,7,5,8,9,1,17,10,11,13,12,14,15,16,18,25,26,27,19,20,21,24,22,23/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5;d6s7;s9d10;s8d9;;;s11s14;s16;s12;t1;s15s16;s13s14s15;d14;d15;s17;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;s24;/rC:3.3549,-3.2472,0;-2.1913,4.2059,0;-1.1912,4.2102,0;-2.6926,3.3406,0;1.7737,-2.5438,0;-.6874,3.3403,0;-2.1888,2.4707,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.1836,2.4662,0;3.1785,-1.5256,0;1.5883,-.8097,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;4.1733,-1.4236,0;3.9418,-4.0569,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1341,.1396,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;-2.4419,4.6385,0;-.9425,4.6439,0;-3.1926,3.3406,0;1.5705,-3.0006,0;-.1874,3.3425,0;-2.4394,2.0381,0;.6866,-1.783,0;2.7939,-.2557,0;-1.0172,.0888,0;-1.4234,1.0026,0;.4999,2.0426,0;-2.1867,-.3577,0;

Duplicates CHEMBL5199125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199125.sdf

Formula	C₁₈H₁₂F₃N₃O₃
MW	375.31
InChIKey	GMPDDOUUFBOTOI-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.91488
PSA	93.43
MR	93.8385
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.01594
PM7_Total_Energy_ev	-5213.85767
PM7_Electronic_Energy_ev	-36487.24631
PM7_Dipole_Debye	9.61479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	348.09
PM7_COSMO_Volue_cubic_ang	399.77
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.818
PM7_Electronigativity_ev	5.818
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	3.923171534538711
OPENEYE_Name	4-[(4~{R})-4-(hydroxymethyl)-2,5-dioxo-4-phenyl-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(NC2=O)(c3ccccc3)CO
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N[C@@](C1=O)(CO)c1ccccc1
InChI	1/C18H12F3N3O3/c19-18(20,21)14-8-13(7-6-11(14)9-22)24-15(26)17(10-25,23-16(24)27)12-4-2-1-3-5-12/h1-8,25H,10H2,(H,23,27)/f/h23H
InChI_3D	1S/C18H12F3N3O3/c19-18(20,21)14-8-13(7-6-11(14)9-22)24-15(26)17(10-25,23-16(24)27)12-4-2-1-3-5-12/h1-8,25H,10H2,(H,23,27)/t17-/m0/s1
AuxInfo	1/1/N:2,3,4,6,7,5,8,9,1,17,10,11,13,12,14,15,16,18,25,26,27,19,20,21,24,22,23/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5;d6s7;s9d10;s8d9;;;s11s14;s16;s12;t1;s15s16;s13s14s15;d14;d15;s17;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;s24;/rC:3.3549,-3.2472,0;-2.1913,4.2059,0;-1.1912,4.2102,0;-2.6926,3.3406,0;1.7737,-2.5438,0;-.6874,3.3403,0;-2.1888,2.4707,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.1836,2.4662,0;3.1785,-1.5256,0;1.5883,-.8097,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;4.1733,-1.4236,0;3.9418,-4.0569,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1341,.1396,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;-2.4419,4.6385,0;-.9425,4.6439,0;-3.1926,3.3406,0;1.5705,-3.0006,0;-.1874,3.3425,0;-2.4394,2.0381,0;.6866,-1.783,0;2.7939,-.2557,0;-1.0172,.0888,0;-1.4234,1.0026,0;.4999,2.0426,0;-2.1867,-.3577,0;
Duplicates	CHEMBL5199125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199125.sdf