CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191617 (2533953)

Formula C₁₆H₁₅F₃N₄O₃

MW 368.32

InChIKey OMYYDVLYUZVSJK-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.9337

PSA 89.27

MR 93.6324

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.68663

PM7_Total_Energy_ev -5196.18258

PM7_Electronic_Energy_ev -36061.78542

PM7_Dipole_Debye 4.6459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 340.02

PM7_COSMO_Volue_cubic_ang 390.25

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.343119615059732

OPENEYE_Name 6-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyrimidine-2,4-dione

SMILES c1ccc(c(c1)CN2C(=O)CN(CC2)c3cc(=O)[nH]c(=O)[nH]3)C(F)(F)F

Canonical_SMILES O=c1[nH]c(=O)[nH]c(c1)N1CCN(C(=O)C1)Cc1ccccc1C(F)(F)F

InChI 1/C16H15F3N4O3/c17-16(18,19)11-4-2-1-3-10(11)8-23-6-5-22(9-14(23)25)12-7-13(24)21-15(26)20-12/h1-4,7H,5-6,8-9H2,(H2,20,21,24,26)/f/h20-21H

InChI_3D 1S/C16H15F3N4O3/c17-16(18,19)11-4-2-1-3-10(11)8-23-6-5-22(9-14(23)25)12-7-13(24)21-15(26)20-12/h1-4,7H,5-6,8-9H2,(H2,20,21,24,26)

AuxInfo 1/1/N:1,2,3,4,13,14,7,15,12,5,6,8,9,10,11,16,24,25,26,17,18,19,20,21,22,23/E:(17,18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s10;;s13;s5;s6;s8s11;s9s11;s8s12s13;s10s14s15;d9;d10;d11;s16;s16;s16;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:-6.7319,3.8606,0;-6.7406,4.8606,0;-5.8644,3.3631,0;-5.873,5.3682,0;-4.9968,3.8708,0;-4.9967,4.8759,0;;0,1.0051,0;.8674,-.4976,0;-1.7481,3.0075,0;1.7348,1.0051,0;-.8762,2.5075,0;-1.7392,1.0026,0;-2.6111,1.5027,0;-3.4787,3.0002,0;-4.1336,5.381,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;.8674,-1.4976,0;-1.7523,4.0075,0;2.6023,1.5026,0;-4.6387,6.2441,0;-3.6286,4.5179,0;-3.2705,5.886,0;-7.1634,3.608,0;-7.1754,5.1074,0;-5.8622,2.8631,0;-5.8774,5.8682,0;-.4327,-.2506,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-2.7812,1.0325,0;-3.1036,1.589,0;-3.23,3.4339,0;-3.7275,2.5664,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates CHEMBL5191617

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191617.sdf

Formula	C₁₆H₁₅F₃N₄O₃
MW	368.32
InChIKey	OMYYDVLYUZVSJK-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.9337
PSA	89.27
MR	93.6324
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.68663
PM7_Total_Energy_ev	-5196.18258
PM7_Electronic_Energy_ev	-36061.78542
PM7_Dipole_Debye	4.6459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	340.02
PM7_COSMO_Volue_cubic_ang	390.25
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.343119615059732
OPENEYE_Name	6-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyrimidine-2,4-dione
SMILES	c1ccc(c(c1)CN2C(=O)CN(CC2)c3cc(=O)[nH]c(=O)[nH]3)C(F)(F)F
Canonical_SMILES	O=c1[nH]c(=O)[nH]c(c1)N1CCN(C(=O)C1)Cc1ccccc1C(F)(F)F
InChI	1/C16H15F3N4O3/c17-16(18,19)11-4-2-1-3-10(11)8-23-6-5-22(9-14(23)25)12-7-13(24)21-15(26)20-12/h1-4,7H,5-6,8-9H2,(H2,20,21,24,26)/f/h20-21H
InChI_3D	1S/C16H15F3N4O3/c17-16(18,19)11-4-2-1-3-10(11)8-23-6-5-22(9-14(23)25)12-7-13(24)21-15(26)20-12/h1-4,7H,5-6,8-9H2,(H2,20,21,24,26)
AuxInfo	1/1/N:1,2,3,4,13,14,7,15,12,5,6,8,9,10,11,16,24,25,26,17,18,19,20,21,22,23/E:(17,18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s10;;s13;s5;s6;s8s11;s9s11;s8s12s13;s10s14s15;d9;d10;d11;s16;s16;s16;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:-6.7319,3.8606,0;-6.7406,4.8606,0;-5.8644,3.3631,0;-5.873,5.3682,0;-4.9968,3.8708,0;-4.9967,4.8759,0;;0,1.0051,0;.8674,-.4976,0;-1.7481,3.0075,0;1.7348,1.0051,0;-.8762,2.5075,0;-1.7392,1.0026,0;-2.6111,1.5027,0;-3.4787,3.0002,0;-4.1336,5.381,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;.8674,-1.4976,0;-1.7523,4.0075,0;2.6023,1.5026,0;-4.6387,6.2441,0;-3.6286,4.5179,0;-3.2705,5.886,0;-7.1634,3.608,0;-7.1754,5.1074,0;-5.8622,2.8631,0;-5.8774,5.8682,0;-.4327,-.2506,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-2.7812,1.0325,0;-3.1036,1.589,0;-3.23,3.4339,0;-3.7275,2.5664,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	CHEMBL5191617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191617.sdf