CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187857_p7 (2529798)

Formula C₆H₁₁N₂O

MW 127.17

InChIKey PEXYURCGIOAPED-SWTNFQEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -0.1235

PSA 33.54

MR 41.4184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.72411

PM7_Total_Energy_ev -1546.07164

PM7_Electronic_Energy_ev -8111.91122

PM7_Dipole_Debye 8.90258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.259

PM7_LUMO_Energy_ev -4.59

PM7_COSMO_Area_square_ang 152.67

PM7_COSMO_Volue_cubic_ang 154.33

PM7_Electron_Affinity_ev 4.59

PM7_Ionization_Energy_ev 14.259

PM7_Energy_Gap_ev 9.669

PM7_Global_Hardness_ev 4.8345

PM7_Global_Softness_ev 0.2068466232288758

PM7_Chemical_Potential_ev -9.4245

PM7_Electronigativity_ev 9.4245

PM7_Back_Donation_Energy_ev -1.208625

PM7_Electrophilicity_ev 9.186182671424138

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

SMILES C1(=O)C2CC[NH+](C2)CN1

Canonical_SMILES O=C1NC[N@H+]2C[C@@H]1CC2

InChI 1/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/p+1/fC6H11N2O/h7-8H/q+1

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

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:20cCCCCCCNN+OHHHHHHHHHHH/rB:;s2;;;s1s2s4;s1s5;s3s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/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;-1.5965,1.3633,0;

Duplicates CHEMBL5187857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p7.sdf

Formula	C₆H₁₁N₂O
MW	127.17
InChIKey	PEXYURCGIOAPED-SWTNFQEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-0.1235
PSA	33.54
MR	41.4184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.72411
PM7_Total_Energy_ev	-1546.07164
PM7_Electronic_Energy_ev	-8111.91122
PM7_Dipole_Debye	8.90258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.259
PM7_LUMO_Energy_ev	-4.59
PM7_COSMO_Area_square_ang	152.67
PM7_COSMO_Volue_cubic_ang	154.33
PM7_Electron_Affinity_ev	4.59
PM7_Ionization_Energy_ev	14.259
PM7_Energy_Gap_ev	9.669
PM7_Global_Hardness_ev	4.8345
PM7_Global_Softness_ev	0.2068466232288758
PM7_Chemical_Potential_ev	-9.4245
PM7_Electronigativity_ev	9.4245
PM7_Back_Donation_Energy_ev	-1.208625
PM7_Electrophilicity_ev	9.186182671424138
OPENEYE_Name	(1~{R},5~{S})-3-aza-1-azoniabicyclo[3.2.1]octan-4-one
SMILES	C1(=O)C2CC[NH+](C2)CN1
Canonical_SMILES	O=C1NC[N@H+]2C[C@@H]1CC2
InChI	1/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/p+1/fC6H11N2O/h7-8H/q+1
InChI_3D	1S/C6H10N2O/c9-6-5-1-2-8(3-5)4-7-6/h5H,1-4H2,(H,7,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:20cCCCCCCNN+OHHHHHHHHHHH/rB:;s2;;;s1s2s4;s1s5;s3s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/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;-1.5965,1.3633,0;
Duplicates	CHEMBL5187857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187857_p7.sdf