CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198235_p0 (2541158)

Formula C₁₇H₁₈F₃N₃O₂

MW 353.35

InChIKey VMUAEATZEFVMNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.8454

PSA 63.99

MR 90.7187

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.32595

PM7_Total_Energy_ev -4878.17345

PM7_Electronic_Energy_ev -33470.6593

PM7_Dipole_Debye 4.06948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 346.71

PM7_COSMO_Volue_cubic_ang 397.89

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.656352103642894

OPENEYE_Name 3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]-7-(trifluoromethyl)quinazolin-4-one

SMILES c1cc(cc2c1c(=O)n(cn2)CC(=O)CC3CCCCN3)C(F)(F)F

Canonical_SMILES O=C(Cn1cnc2c(c1=O)ccc(c2)C(F)(F)F)C[C@@H]1CCCCN1

InChI 1/C17H18F3N3O2/c18-17(19,20)11-4-5-14-15(7-11)22-10-23(16(14)25)9-13(24)8-12-3-1-2-6-21-12/h4-5,7,10,12,21H,1-3,6,8-9H2

InChI_3D 1S/C17H18F3N3O2/c18-17(19,20)11-4-5-14-15(7-11)22-10-23(16(14)25)9-13(24)8-12-3-1-2-6-21-12/h4-5,7,10,12,21H,1-3,6,8-9H2/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,2,1,13,3,15,16,7,5,14,9,4,6,8,17,23,24,25,19,18,20,22,21/E:(18,19,20)/rA:43cCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;;;s10;s10;s11;s12;s9s14;s9;s5;s6d7;s13s14;s7s8s16;d8;d9;s17;s17;s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s19;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9288,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;

Duplicates CHEMBL5198235_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198235_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198235_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198235_p0.sdf

Formula	C₁₇H₁₈F₃N₃O₂
MW	353.35
InChIKey	VMUAEATZEFVMNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.8454
PSA	63.99
MR	90.7187
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.32595
PM7_Total_Energy_ev	-4878.17345
PM7_Electronic_Energy_ev	-33470.6593
PM7_Dipole_Debye	4.06948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	346.71
PM7_COSMO_Volue_cubic_ang	397.89
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.656352103642894
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]-7-(trifluoromethyl)quinazolin-4-one
SMILES	c1cc(cc2c1c(=O)n(cn2)CC(=O)CC3CCCCN3)C(F)(F)F
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)ccc(c2)C(F)(F)F)C[C@@H]1CCCCN1
InChI	1/C17H18F3N3O2/c18-17(19,20)11-4-5-14-15(7-11)22-10-23(16(14)25)9-13(24)8-12-3-1-2-6-21-12/h4-5,7,10,12,21H,1-3,6,8-9H2
InChI_3D	1S/C17H18F3N3O2/c18-17(19,20)11-4-5-14-15(7-11)22-10-23(16(14)25)9-13(24)8-12-3-1-2-6-21-12/h4-5,7,10,12,21H,1-3,6,8-9H2/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,2,1,13,3,15,16,7,5,14,9,4,6,8,17,23,24,25,19,18,20,22,21/E:(18,19,20)/rA:43cCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;;;s10;s10;s11;s12;s9s14;s9;s5;s6d7;s13s14;s7s8s16;d8;d9;s17;s17;s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s19;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9288,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;
Duplicates	CHEMBL5198235_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198235_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198235_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198235_p0.sdf