CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185723 (2527520)

Formula C₁₈H₁₂F₃N₃O₃

MW 375.31

InChIKey GSJITESRNGQNSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.82368

PSA 84.64

MR 93.9328

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.18987

PM7_Total_Energy_ev -5213.78402

PM7_Electronic_Energy_ev -36644.05141

PM7_Dipole_Debye 8.10097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 347.74

PM7_COSMO_Volue_cubic_ang 400.58

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -5.8315

PM7_Electronigativity_ev 5.8315

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 3.96021803307325

OPENEYE_Name 4-[(4~{S})-4-hydroxy-3-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(N(C2=O)C)(c3ccccc3)O

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

InChI 1/C18H12F3N3O3/c1-23-16(26)24(15(25)17(23,27)12-5-3-2-4-6-12)13-8-7-11(10-22)14(9-13)18(19,20)21/h2-9,27H,1H3

InChI_3D 1S/C18H12F3N3O3/c1-23-16(26)24(15(25)17(23,27)12-5-3-2-4-6-12)13-8-7-11(10-22)14(9-13)18(19,20)21/h2-9,27H,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,2,3,4,6,7,5,8,9,1,10,11,13,12,14,15,16,18,25,26,27,19,21,20,22,23,24/E:(3,4)(5,6)(19,20,21)/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5;d6s7;s9d10;s8d9;;;s11s14;;s12;t1;s13s14s15;s15s16s17;d14;d15;s16;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s24;/rC:3.3549,-3.2472,0;-3.7428,-.5754,0;-3.6405,.4194,0;-2.9358,-1.1661,0;1.7737,-2.5438,0;-2.7219,.8276,0;-2.0172,-.7578,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.9057,.2411,0;3.1785,-1.5256,0;1.5883,-.8097,0;;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;4.1733,-1.4236,0;3.9418,-4.0569,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.8077,1.8172,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;-4.1997,-.7785,0;-4.0452,.7129,0;-2.9891,-1.6632,0;1.5705,-3.0006,0;-2.6708,1.325,0;-1.6138,-1.0532,0;.6866,-1.783,0;2.7939,-.2557,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.3077,1.8165,0;

Duplicates CHEMBL5185723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185723.sdf

Formula	C₁₈H₁₂F₃N₃O₃
MW	375.31
InChIKey	GSJITESRNGQNSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.82368
PSA	84.64
MR	93.9328
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.18987
PM7_Total_Energy_ev	-5213.78402
PM7_Electronic_Energy_ev	-36644.05141
PM7_Dipole_Debye	8.10097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	347.74
PM7_COSMO_Volue_cubic_ang	400.58
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-5.8315
PM7_Electronigativity_ev	5.8315
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	3.96021803307325
OPENEYE_Name	4-[(4~{S})-4-hydroxy-3-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(N(C2=O)C)(c3ccccc3)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N([C@](C1=O)(O)c1ccccc1)C
InChI	1/C18H12F3N3O3/c1-23-16(26)24(15(25)17(23,27)12-5-3-2-4-6-12)13-8-7-11(10-22)14(9-13)18(19,20)21/h2-9,27H,1H3
InChI_3D	1S/C18H12F3N3O3/c1-23-16(26)24(15(25)17(23,27)12-5-3-2-4-6-12)13-8-7-11(10-22)14(9-13)18(19,20)21/h2-9,27H,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,2,3,4,6,7,5,8,9,1,10,11,13,12,14,15,16,18,25,26,27,19,21,20,22,23,24/E:(3,4)(5,6)(19,20,21)/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5;d6s7;s9d10;s8d9;;;s11s14;;s12;t1;s13s14s15;s15s16s17;d14;d15;s16;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s24;/rC:3.3549,-3.2472,0;-3.7428,-.5754,0;-3.6405,.4194,0;-2.9358,-1.1661,0;1.7737,-2.5438,0;-2.7219,.8276,0;-2.0172,-.7578,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.9057,.2411,0;3.1785,-1.5256,0;1.5883,-.8097,0;;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;4.1733,-1.4236,0;3.9418,-4.0569,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.8077,1.8172,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;-4.1997,-.7785,0;-4.0452,.7129,0;-2.9891,-1.6632,0;1.5705,-3.0006,0;-2.6708,1.325,0;-1.6138,-1.0532,0;.6866,-1.783,0;2.7939,-.2557,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.3077,1.8165,0;
Duplicates	CHEMBL5185723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185723.sdf