CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198532_m2_p0 (2541454)

Formula C₆H₁₂N₂

MW 112.17

InChIKey KYCAEEFYFFBAAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP -0.0694

PSA 15.27

MR 40.2557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.82205

PM7_Total_Energy_ev -1271.09749

PM7_Electronic_Energy_ev -6784.14814

PM7_Dipole_Debye 0.35783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev 2.724

PM7_COSMO_Area_square_ang 145.94

PM7_COSMO_Volue_cubic_ang 148.57

PM7_Electron_Affinity_ev -2.724

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 11.566

PM7_Global_Hardness_ev 5.783

PM7_Global_Softness_ev 0.17292062943109113

PM7_Chemical_Potential_ev -3.059

PM7_Electronigativity_ev 3.059

PM7_Back_Donation_Energy_ev -1.44575

PM7_Electrophilicity_ev 0.809050752204738

OPENEYE_Name (1~{S},5~{S})-1,4-diazabicyclo[3.2.1]octane

SMILES C1CN2CCNC1C2

Canonical_SMILES C1N[C@H]2CCN(C1)C2

InChI 1/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2

InChI_3D 1S/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2/t6-/m0/s1

AuxInfo 1/0/N:1,3,2,4,5,6,7,8/rA:20cCCCCCCNNHHHHHHHHHHHH/rB:s1;;s3;;s1s5;s3s6;s2s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:-2.4504,.51,0;-2.4554,-.4956,0;;-.5,-.866,0;-.9053,-.0567,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;-2.9469,.4509,0;-2.5702,.9954,0;-2.5789,-.9801,0;-2.9514,-.4321,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5208,.2629,0;-.5421,-.4003,0;-1.5965,1.3633,0;-.2494,1.3043,0;

Duplicates CHEMBL5198532_m2_p0;CHEMBL5222474_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p0.sdf

Formula	C₆H₁₂N₂
MW	112.17
InChIKey	KYCAEEFYFFBAAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	-0.0694
PSA	15.27
MR	40.2557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.82205
PM7_Total_Energy_ev	-1271.09749
PM7_Electronic_Energy_ev	-6784.14814
PM7_Dipole_Debye	0.35783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	2.724
PM7_COSMO_Area_square_ang	145.94
PM7_COSMO_Volue_cubic_ang	148.57
PM7_Electron_Affinity_ev	-2.724
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	11.566
PM7_Global_Hardness_ev	5.783
PM7_Global_Softness_ev	0.17292062943109113
PM7_Chemical_Potential_ev	-3.059
PM7_Electronigativity_ev	3.059
PM7_Back_Donation_Energy_ev	-1.44575
PM7_Electrophilicity_ev	0.809050752204738
OPENEYE_Name	(1~{S},5~{S})-1,4-diazabicyclo[3.2.1]octane
SMILES	C1CN2CCNC1C2
Canonical_SMILES	C1N[C@H]2CCN(C1)C2
InChI	1/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2
InChI_3D	1S/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2/t6-/m0/s1
AuxInfo	1/0/N:1,3,2,4,5,6,7,8/rA:20cCCCCCCNNHHHHHHHHHHHH/rB:s1;;s3;;s1s5;s3s6;s2s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:-2.4504,.51,0;-2.4554,-.4956,0;;-.5,-.866,0;-.9053,-.0567,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;-2.9469,.4509,0;-2.5702,.9954,0;-2.5789,-.9801,0;-2.9514,-.4321,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5208,.2629,0;-.5421,-.4003,0;-1.5965,1.3633,0;-.2494,1.3043,0;
Duplicates	CHEMBL5198532_m2_p0;CHEMBL5222474_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p0.sdf