CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187857_p0 (2529797)

Formula C₆H₁₀N₂O

MW 126.16

InChIKey PEXYURCGIOAPED-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -0.3377

PSA 32.34

MR 40.4557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.58492

PM7_Total_Energy_ev -1539.74405

PM7_Electronic_Energy_ev -7857.31862

PM7_Dipole_Debye 2.91199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev 1.167

PM7_COSMO_Area_square_ang 150.17

PM7_COSMO_Volue_cubic_ang 150.79

PM7_Electron_Affinity_ev -1.167

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 10.997

PM7_Global_Hardness_ev 5.4985

PM7_Global_Softness_ev 0.18186778212239701

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -1.374625

PM7_Electrophilicity_ev 1.7060918659634445

OPENEYE_Name (1~{R},5~{S})-1,3-diazabicyclo[3.2.1]octan-4-one

SMILES C1(=O)C2CCN(C2)CN1

Canonical_SMILES O=C1NCN2C[C@@H]1CC2

InChI 1/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/f/h7H

InChI_3D 1S/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:19cCCCCCCNNOHHHHHHHHHH/rB:;s2;;;s1s2s4;s1s5;s3s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:-.5,-.866,0;-2.4554,-.4956,0;-2.4504,.51,0;-.9053,-.0567,0;-.5,.8716,0;-1.5056,-.866,0;;-1.5056,.8716,0;0,-1.732,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;.5,-.0007,0;

Duplicates CHEMBL5187857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p0.sdf

Formula	C₆H₁₀N₂O
MW	126.16
InChIKey	PEXYURCGIOAPED-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-0.3377
PSA	32.34
MR	40.4557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.58492
PM7_Total_Energy_ev	-1539.74405
PM7_Electronic_Energy_ev	-7857.31862
PM7_Dipole_Debye	2.91199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	1.167
PM7_COSMO_Area_square_ang	150.17
PM7_COSMO_Volue_cubic_ang	150.79
PM7_Electron_Affinity_ev	-1.167
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	10.997
PM7_Global_Hardness_ev	5.4985
PM7_Global_Softness_ev	0.18186778212239701
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-1.374625
PM7_Electrophilicity_ev	1.7060918659634445
OPENEYE_Name	(1~{R},5~{S})-1,3-diazabicyclo[3.2.1]octan-4-one
SMILES	C1(=O)C2CCN(C2)CN1
Canonical_SMILES	O=C1NCN2C[C@@H]1CC2
InChI	1/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/f/h7H
InChI_3D	1S/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:19cCCCCCCNNOHHHHHHHHHH/rB:;s2;;;s1s2s4;s1s5;s3s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:-.5,-.866,0;-2.4554,-.4956,0;-2.4504,.51,0;-.9053,-.0567,0;-.5,.8716,0;-1.5056,-.866,0;;-1.5056,.8716,0;0,-1.732,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;.5,-.0007,0;
Duplicates	CHEMBL5187857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p0.sdf