CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192412 (2534788)

Formula C₁₈H₁₂F₃N₃O₃

MW 375.31

InChIKey MHMIJXKCBFMBER-MPIMZMORNA-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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.64808

PSA 93.43

MR 94.6997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.26625

PM7_Total_Energy_ev -5214.23961

PM7_Electronic_Energy_ev -36036.19648

PM7_Dipole_Debye 8.8464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 350.89

PM7_COSMO_Volue_cubic_ang 399.3

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.6455

PM7_Electronigativity_ev 5.6455

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.8637010849799975

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

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(NC2=O)(c3ccc(cc3)O)C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)O

InChI 1/C18H12F3N3O3/c1-17(11-3-6-13(25)7-4-11)15(26)24(16(27)23-17)12-5-2-10(9-22)14(8-12)18(19,20)21/h2-8,25H,1H3,(H,23,27)/f/h23H

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

AuxInfo 1/1/N:17,2,3,4,5,6,7,8,1,9,10,12,13,11,14,15,16,18,25,26,27,19,20,21,24,22,23/E:(3,4)(6,7)(19,20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1s2;s3d4;s8d9;s5d8;s6d7;;;s10s14;s16;s11;t1;s15s16;s12s14s15;d14;d15;s13;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s24;/rC:3.3549,-3.2472,0;1.7737,-2.5438,0;-2.1836,2.4619,0;-.6823,3.3315,0;1.1838,-1.7299,0;-2.6875,3.3317,0;-1.1861,4.2013,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.1836,2.4662,0;3.1785,-1.5256,0;1.5883,-.8097,0;-2.1913,4.2059,0;;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;-2.6925,5.0712,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;1.5705,-3.0006,0;-2.4324,2.0282,0;-.1823,3.3315,0;.6866,-1.783,0;-3.1875,3.3296,0;-.9354,4.634,0;2.7939,-.2557,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;.4999,2.0426,0;-3.1925,5.0705,0;

Duplicates CHEMBL5192412

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192412.sdf

Formula	C₁₈H₁₂F₃N₃O₃
MW	375.31
InChIKey	MHMIJXKCBFMBER-MPIMZMORNA-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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.64808
PSA	93.43
MR	94.6997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.26625
PM7_Total_Energy_ev	-5214.23961
PM7_Electronic_Energy_ev	-36036.19648
PM7_Dipole_Debye	8.8464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	350.89
PM7_COSMO_Volue_cubic_ang	399.3
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.6455
PM7_Electronigativity_ev	5.6455
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.8637010849799975
OPENEYE_Name	4-[(4~{S})-4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(NC2=O)(c3ccc(cc3)O)C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)O
InChI	1/C18H12F3N3O3/c1-17(11-3-6-13(25)7-4-11)15(26)24(16(27)23-17)12-5-2-10(9-22)14(8-12)18(19,20)21/h2-8,25H,1H3,(H,23,27)/f/h23H
InChI_3D	1S/C18H12F3N3O3/c1-17(11-3-6-13(25)7-4-11)15(26)24(16(27)23-17)12-5-2-10(9-22)14(8-12)18(19,20)21/h2-8,25H,1H3,(H,23,27)/t17-/m0/s1
AuxInfo	1/1/N:17,2,3,4,5,6,7,8,1,9,10,12,13,11,14,15,16,18,25,26,27,19,20,21,24,22,23/E:(3,4)(6,7)(19,20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1s2;s3d4;s8d9;s5d8;s6d7;;;s10s14;s16;s11;t1;s15s16;s12s14s15;d14;d15;s13;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s24;/rC:3.3549,-3.2472,0;1.7737,-2.5438,0;-2.1836,2.4619,0;-.6823,3.3315,0;1.1838,-1.7299,0;-2.6875,3.3317,0;-1.1861,4.2013,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.1836,2.4662,0;3.1785,-1.5256,0;1.5883,-.8097,0;-2.1913,4.2059,0;;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;-2.6925,5.0712,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;1.5705,-3.0006,0;-2.4324,2.0282,0;-.1823,3.3315,0;.6866,-1.783,0;-3.1875,3.3296,0;-.9354,4.634,0;2.7939,-.2557,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;.4999,2.0426,0;-3.1925,5.0705,0;
Duplicates	CHEMBL5192412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192412.sdf