CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191204_p0 (2533498)

Formula C₁₆H₁₈FN₃O₂

MW 303.34

InChIKey DVJPRUQJTYPQAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

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 1.56

logP 1.9657

PSA 63.99

MR 85.6747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.07465

PM7_Total_Energy_ev -3823.34478

PM7_Electronic_Energy_ev -26732.24422

PM7_Dipole_Debye 2.68047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 314.55

PM7_COSMO_Volue_cubic_ang 359.37

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 3.173404062309102

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

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

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

InChI 1/C16H18FN3O2/c17-11-4-5-14-15(7-11)19-10-20(16(14)22)9-13(21)8-12-3-1-2-6-18-12/h4-5,7,10,12,18H,1-3,6,8-9H2

InChI_3D 1S/C16H18FN3O2/c17-11-4-5-14-15(7-11)19-10-20(16(14)22)9-13(21)8-12-3-1-2-6-18-12/h4-5,7,10,12,18H,1-3,6,8-9H2/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,2,1,13,3,15,16,7,6,14,9,4,5,8,22,18,17,19,21,20/rA:40cCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;;;s10;s10;s11;s12;s9s14;s9;s5d7;s13s14;s7s8s16;d8;d9;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;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;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.8675,1.5031,0;.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 CHEMBL5191204_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191204_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191204_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191204_p0.sdf

Formula	C₁₆H₁₈FN₃O₂
MW	303.34
InChIKey	DVJPRUQJTYPQAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
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	1.56
logP	1.9657
PSA	63.99
MR	85.6747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.07465
PM7_Total_Energy_ev	-3823.34478
PM7_Electronic_Energy_ev	-26732.24422
PM7_Dipole_Debye	2.68047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	314.55
PM7_COSMO_Volue_cubic_ang	359.37
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	3.173404062309102
OPENEYE_Name	7-fluoro-3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one
SMILES	c1cc(cc2c1c(=O)n(cn2)CC(=O)CC3CCCCN3)F
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)ccc(c2)F)C[C@@H]1CCCCN1
InChI	1/C16H18FN3O2/c17-11-4-5-14-15(7-11)19-10-20(16(14)22)9-13(21)8-12-3-1-2-6-18-12/h4-5,7,10,12,18H,1-3,6,8-9H2
InChI_3D	1S/C16H18FN3O2/c17-11-4-5-14-15(7-11)19-10-20(16(14)22)9-13(21)8-12-3-1-2-6-18-12/h4-5,7,10,12,18H,1-3,6,8-9H2/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,2,1,13,3,15,16,7,6,14,9,4,5,8,22,18,17,19,21,20/rA:40cCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;;;s10;s10;s11;s12;s9s14;s9;s5d7;s13s14;s7s8s16;d8;d9;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;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;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.8675,1.5031,0;.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	CHEMBL5191204_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191204_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191204_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191204_p0.sdf