CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32850_p0 (10412)

Formula C₆H₁₆N₂

MW 116.21

InChIKey KWYHDKDOAIKMQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.1096

PSA 6.48

MR 36.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.90357

PM7_Total_Energy_ev -1324.98033

PM7_Electronic_Energy_ev -7023.68118

PM7_Dipole_Debye 2.60143

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 2.652

PM7_COSMO_Area_square_ang 180.18

PM7_COSMO_Volue_cubic_ang 178.91

PM7_Electron_Affinity_ev -2.652

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 11.291

PM7_Global_Hardness_ev 5.6455

PM7_Global_Softness_ev 0.1771322292091046

PM7_Chemical_Potential_ev -2.9935

PM7_Electronigativity_ev 2.9935

PM7_Back_Donation_Energy_ev -1.411375

PM7_Electrophilicity_ev 0.7936446948897352

OPENEYE_Name ~{N},~{N},~{N}',~{N}'-tetramethylethane-1,2-diamine

SMILES CN(C)CCN(C)C

Canonical_SMILES CN(CCN(C)C)C

InChI 1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3

InChI_3D 1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:24nCCCCCCNNHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.866,1.5,0;2.5981,3.5,0;3.4641,2,0;.866,1.5,0;1.7321,2,0;0,1,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.0981,3.5,0;3.0981,3.5,0;2.5981,4,0;3.7141,2.433,0;3.2141,1.567,0;3.8971,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;

Duplicates ChEBI32850_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p0.sdf

Formula	C₆H₁₆N₂
MW	116.21
InChIKey	KWYHDKDOAIKMQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.1096
PSA	6.48
MR	36.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.90357
PM7_Total_Energy_ev	-1324.98033
PM7_Electronic_Energy_ev	-7023.68118
PM7_Dipole_Debye	2.60143
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	2.652
PM7_COSMO_Area_square_ang	180.18
PM7_COSMO_Volue_cubic_ang	178.91
PM7_Electron_Affinity_ev	-2.652
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	11.291
PM7_Global_Hardness_ev	5.6455
PM7_Global_Softness_ev	0.1771322292091046
PM7_Chemical_Potential_ev	-2.9935
PM7_Electronigativity_ev	2.9935
PM7_Back_Donation_Energy_ev	-1.411375
PM7_Electrophilicity_ev	0.7936446948897352
OPENEYE_Name	~{N},~{N},~{N}',~{N}'-tetramethylethane-1,2-diamine
SMILES	CN(C)CCN(C)C
Canonical_SMILES	CN(CCN(C)C)C
InChI	1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
InChI_3D	1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:24nCCCCCCNNHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.866,1.5,0;2.5981,3.5,0;3.4641,2,0;.866,1.5,0;1.7321,2,0;0,1,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.0981,3.5,0;3.0981,3.5,0;2.5981,4,0;3.7141,2.433,0;3.2141,1.567,0;3.8971,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;
Duplicates	ChEBI32850_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p0.sdf