CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198720_p0 (2541644)

Formula C₁₆H₁₉N₃O₂

MW 285.35

InChIKey GTZINSZEAPOKHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

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 1.42

logP 1.8266

PSA 63.99

MR 85.7167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.59481

PM7_Total_Energy_ev -3371.14869

PM7_Electronic_Energy_ev -24628.44658

PM7_Dipole_Debye 1.63169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 307.21

PM7_COSMO_Volue_cubic_ang 348.86

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.910340272792534

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

SMILES c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3CCCCN3

Canonical_SMILES O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1CCCCN1

InChI 1/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2

InChI_3D 1S/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2/t12-/m0/s1

AuxInfo 1/0/N:1,2,10,11,12,3,4,13,15,16,7,14,9,5,6,8,18,17,19,21,20/rA:40cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s12;s9s14;s9;s6d7;s13s14;s7s8s16;d8;d9;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;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;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.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 CHEMBL5198720_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p0.sdf

Formula	C₁₆H₁₉N₃O₂
MW	285.35
InChIKey	GTZINSZEAPOKHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
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	1.42
logP	1.8266
PSA	63.99
MR	85.7167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.59481
PM7_Total_Energy_ev	-3371.14869
PM7_Electronic_Energy_ev	-24628.44658
PM7_Dipole_Debye	1.63169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	307.21
PM7_COSMO_Volue_cubic_ang	348.86
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.910340272792534
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3CCCCN3
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1CCCCN1
InChI	1/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2
InChI_3D	1S/C16H19N3O2/c20-13(9-12-5-3-4-8-17-12)10-19-11-18-15-7-2-1-6-14(15)16(19)21/h1-2,6-7,11-12,17H,3-5,8-10H2/t12-/m0/s1
AuxInfo	1/0/N:1,2,10,11,12,3,4,13,15,16,7,14,9,5,6,8,18,17,19,21,20/rA:40cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s12;s9s14;s9;s6d7;s13s14;s7s8s16;d8;d9;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;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;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.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	CHEMBL5198720_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198720_p0.sdf