CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198532_m2_p7 (2541455)

Formula C₆H₁₃N₂

MW 113.18

InChIKey KYCAEEFYFFBAAP-XKPBEGTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.1448

PSA 19.85

MR 41.2184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.77589

PM7_Total_Energy_ev -1277.95938

PM7_Electronic_Energy_ev -7019.97517

PM7_Dipole_Debye 6.96042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.728

PM7_LUMO_Energy_ev -4.095

PM7_COSMO_Area_square_ang 148.04

PM7_COSMO_Volue_cubic_ang 151.31

PM7_Electron_Affinity_ev 4.095

PM7_Ionization_Energy_ev 13.728

PM7_Energy_Gap_ev 9.633

PM7_Global_Hardness_ev 4.8165

PM7_Global_Softness_ev 0.2076196408180214

PM7_Chemical_Potential_ev -8.9115

PM7_Electronigativity_ev 8.9115

PM7_Back_Donation_Energy_ev -1.204125

PM7_Electrophilicity_ev 8.24403947368421

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

SMILES C1CN2CC[NH2+]C1C2

Canonical_SMILES C1[NH2+][C@H]2CCN(C1)C2

InChI 1/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2/p+1/fC6H13N2/h7H/q+1

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

AuxInfo 1/1/N:1,3,2,4,5,6,7,8/F:m/rA:21cCCCCCCN+NHHHHHHHHHHHHH/rB:s1;;s3;;s1s5;s3s6;s2s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;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;-.5864,1.3641,0;-.0298,1.0417,0;

Duplicates CHEMBL5198532_m2_p7;CHEMBL5222474_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p7.sdf

Formula	C₆H₁₃N₂
MW	113.18
InChIKey	KYCAEEFYFFBAAP-XKPBEGTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.1448
PSA	19.85
MR	41.2184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.77589
PM7_Total_Energy_ev	-1277.95938
PM7_Electronic_Energy_ev	-7019.97517
PM7_Dipole_Debye	6.96042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.728
PM7_LUMO_Energy_ev	-4.095
PM7_COSMO_Area_square_ang	148.04
PM7_COSMO_Volue_cubic_ang	151.31
PM7_Electron_Affinity_ev	4.095
PM7_Ionization_Energy_ev	13.728
PM7_Energy_Gap_ev	9.633
PM7_Global_Hardness_ev	4.8165
PM7_Global_Softness_ev	0.2076196408180214
PM7_Chemical_Potential_ev	-8.9115
PM7_Electronigativity_ev	8.9115
PM7_Back_Donation_Energy_ev	-1.204125
PM7_Electrophilicity_ev	8.24403947368421
OPENEYE_Name	(1~{S},5~{S})-1-aza-4-azoniabicyclo[3.2.1]octane
SMILES	C1CN2CC[NH2+]C1C2
Canonical_SMILES	C1[NH2+][C@H]2CCN(C1)C2
InChI	1/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2/p+1/fC6H13N2/h7H/q+1
InChI_3D	1S/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2/p+1/t6-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,6,7,8/F:m/rA:21cCCCCCCN+NHHHHHHHHHHHHH/rB:s1;;s3;;s1s5;s3s6;s2s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;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;-.5864,1.3641,0;-.0298,1.0417,0;
Duplicates	CHEMBL5198532_m2_p7;CHEMBL5222474_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198532_m2_p7.sdf