CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189821_p0 (2531951)

Formula C₁₄H₁₇N₅O₂

MW 287.32

InChIKey PSTGNVIVAYXMMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.6166

PSA 89.77

MR 81.3067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.11964

PM7_Total_Energy_ev -3469.83971

PM7_Electronic_Energy_ev -24773.53356

PM7_Dipole_Debye 2.01507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 300.32

PM7_COSMO_Volue_cubic_ang 340.26

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -5.319

PM7_Electronigativity_ev 5.319

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.6562110364435254

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

SMILES c1cnc2c(n1)c(=O)n(cn2)CC(=O)CC3CCCCN3

Canonical_SMILES O=C(Cn1cnc2c(c1=O)nccn2)C[C@@H]1CCCCN1

InChI 1/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2

InChI_3D 1S/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2/t10-/m0/s1

AuxInfo 1/0/N:8,9,10,11,1,2,13,14,5,12,7,3,4,6,18,15,16,17,19,21,20/rA:38cCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s3;;;s8;s8;s9;s10;s7s12;s7;s1d3;s2d4;s4d5;s11s12;s5s6s14;d6;d7;s1;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s18;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2067,-.998,0;4.9117,-5.4579,0;3.9257,-5.2909,0;5.5538,-4.6913,0;3.5783,-4.3476,0;5.2064,-3.748,0;5.2066,-1.998,0;4.3408,-.4979,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;4.2169,-3.5714,0;3.4748,.0022,0;2.6037,-1.4989,0;6.0728,-.4981,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9064,1.258,0;5.3454,-5.7067,0;4.7429,-5.9286,0;3.9286,-5.7909,0;3.4337,-5.3801,0;5.9861,-4.44,0;5.8759,-5.0737,0;3.1468,-4.6001,0;3.254,-3.9671,0;5.6987,-3.6603,0;5.7066,-1.9981,0;4.7066,-1.9979,0;4.0907,-.9309,0;4.5908,-.0649,0;4.0441,-3.1022,0;

Duplicates CHEMBL5189821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p0.sdf

Formula	C₁₄H₁₇N₅O₂
MW	287.32
InChIKey	PSTGNVIVAYXMMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.6166
PSA	89.77
MR	81.3067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.11964
PM7_Total_Energy_ev	-3469.83971
PM7_Electronic_Energy_ev	-24773.53356
PM7_Dipole_Debye	2.01507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	300.32
PM7_COSMO_Volue_cubic_ang	340.26
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-5.319
PM7_Electronigativity_ev	5.319
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.6562110364435254
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]pteridin-4-one
SMILES	c1cnc2c(n1)c(=O)n(cn2)CC(=O)CC3CCCCN3
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)nccn2)C[C@@H]1CCCCN1
InChI	1/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2
InChI_3D	1S/C14H17N5O2/c20-11(7-10-3-1-2-4-15-10)8-19-9-18-13-12(14(19)21)16-5-6-17-13/h5-6,9-10,15H,1-4,7-8H2/t10-/m0/s1
AuxInfo	1/0/N:8,9,10,11,1,2,13,14,5,12,7,3,4,6,18,15,16,17,19,21,20/rA:38cCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s3;;;s8;s8;s9;s10;s7s12;s7;s1d3;s2d4;s4d5;s11s12;s5s6s14;d6;d7;s1;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s18;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2067,-.998,0;4.9117,-5.4579,0;3.9257,-5.2909,0;5.5538,-4.6913,0;3.5783,-4.3476,0;5.2064,-3.748,0;5.2066,-1.998,0;4.3408,-.4979,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;4.2169,-3.5714,0;3.4748,.0022,0;2.6037,-1.4989,0;6.0728,-.4981,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9064,1.258,0;5.3454,-5.7067,0;4.7429,-5.9286,0;3.9286,-5.7909,0;3.4337,-5.3801,0;5.9861,-4.44,0;5.8759,-5.0737,0;3.1468,-4.6001,0;3.254,-3.9671,0;5.6987,-3.6603,0;5.7066,-1.9981,0;4.7066,-1.9979,0;4.0907,-.9309,0;4.5908,-.0649,0;4.0441,-3.1022,0;
Duplicates	CHEMBL5189821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189821_p0.sdf