CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192727 (2535149)

Formula C₁₆H₁₅F₃N₄O₂

MW 352.32

InChIKey LLCLIUROAOCSCZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.6404

PSA 69.3

MR 90.8067

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.42137

PM7_Total_Energy_ev -4900.2483

PM7_Electronic_Energy_ev -33680.32997

PM7_Dipole_Debye 0.91778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 330.53

PM7_COSMO_Volue_cubic_ang 379.77

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.046971438296819

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

SMILES c1ccc(c(c1)CN2C(=O)CN(CC2)c3cc(=O)[nH]cn3)C(F)(F)F

Canonical_SMILES O=C1CN(CCN1Cc1ccccc1C(F)(F)F)c1nc[nH]c(=O)c1

InChI 1/C16H15F3N4O2/c17-16(18,19)12-4-2-1-3-11(12)8-23-6-5-22(9-15(23)25)13-7-14(24)21-10-20-13/h1-4,7,10H,5-6,8-9H2,(H,20,21,24)/f/h21H

InChI_3D 1S/C16H15F3N4O2/c17-16(18,19)12-4-2-1-3-11(12)8-23-6-5-22(9-15(23)25)13-7-14(24)21-10-20-13/h1-4,7,10H,5-6,8-9H2,(H,20,21,24)

AuxInfo 1/1/N:1,2,3,4,13,14,7,15,12,8,5,6,9,10,11,16,23,24,25,17,18,19,20,21,22/E:(17,18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7;;s11;;s13;s5;s6;d8s9;s8s10;s9s12s13;s11s14s15;d10;d11;s16;s16;s16;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:1.7395,-7.7579,0;.8763,-8.2629,0;1.7394,-6.7578,0;.0043,-7.7629,0;.8674,-6.2578,0;-.0046,-6.7578,0;;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;0,-3.0102,0;0,-2.0051,0;1.7348,-2.0051,0;1.7348,-3.0102,0;.8674,-4.5078,0;-.8721,-6.2604,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;.8674,-3.5078,0;-.8675,1.5026,0;-.8653,-3.5114,0;-1.3695,-7.1279,0;-.3746,-5.3929,0;-1.7396,-5.7629,0;2.1732,-8.0066,0;.8785,-8.7629,0;2.172,-6.5072,0;-.4272,-8.0155,0;-.4327,-.2506,0;2.1685,1.2538,0;-.4922,-2.0929,0;-.1728,-1.5359,0;1.9076,-1.5359,0;2.227,-2.0929,0;2.2273,-2.9238,0;1.9049,-3.4804,0;.3674,-4.5078,0;1.3674,-4.5078,0;.8674,2.0126,0;

Duplicates CHEMBL5192727

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192727.sdf

Formula	C₁₆H₁₅F₃N₄O₂
MW	352.32
InChIKey	LLCLIUROAOCSCZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.6404
PSA	69.3
MR	90.8067
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.42137
PM7_Total_Energy_ev	-4900.2483
PM7_Electronic_Energy_ev	-33680.32997
PM7_Dipole_Debye	0.91778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	330.53
PM7_COSMO_Volue_cubic_ang	379.77
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.046971438296819
OPENEYE_Name	4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyrimidin-6-one
SMILES	c1ccc(c(c1)CN2C(=O)CN(CC2)c3cc(=O)[nH]cn3)C(F)(F)F
Canonical_SMILES	O=C1CN(CCN1Cc1ccccc1C(F)(F)F)c1nc[nH]c(=O)c1
InChI	1/C16H15F3N4O2/c17-16(18,19)12-4-2-1-3-11(12)8-23-6-5-22(9-15(23)25)13-7-14(24)21-10-20-13/h1-4,7,10H,5-6,8-9H2,(H,20,21,24)/f/h21H
InChI_3D	1S/C16H15F3N4O2/c17-16(18,19)12-4-2-1-3-11(12)8-23-6-5-22(9-15(23)25)13-7-14(24)21-10-20-13/h1-4,7,10H,5-6,8-9H2,(H,20,21,24)
AuxInfo	1/1/N:1,2,3,4,13,14,7,15,12,8,5,6,9,10,11,16,23,24,25,17,18,19,20,21,22/E:(17,18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7;;s11;;s13;s5;s6;d8s9;s8s10;s9s12s13;s11s14s15;d10;d11;s16;s16;s16;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:1.7395,-7.7579,0;.8763,-8.2629,0;1.7394,-6.7578,0;.0043,-7.7629,0;.8674,-6.2578,0;-.0046,-6.7578,0;;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;0,-3.0102,0;0,-2.0051,0;1.7348,-2.0051,0;1.7348,-3.0102,0;.8674,-4.5078,0;-.8721,-6.2604,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;.8674,-3.5078,0;-.8675,1.5026,0;-.8653,-3.5114,0;-1.3695,-7.1279,0;-.3746,-5.3929,0;-1.7396,-5.7629,0;2.1732,-8.0066,0;.8785,-8.7629,0;2.172,-6.5072,0;-.4272,-8.0155,0;-.4327,-.2506,0;2.1685,1.2538,0;-.4922,-2.0929,0;-.1728,-1.5359,0;1.9076,-1.5359,0;2.227,-2.0929,0;2.2273,-2.9238,0;1.9049,-3.4804,0;.3674,-4.5078,0;1.3674,-4.5078,0;.8674,2.0126,0;
Duplicates	CHEMBL5192727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192727.sdf