CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30631_p0 (8906)

Formula C₆H₁₈N₄

MW 146.24

InChIKey MBYLVOKEDDQJDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP 0.2654

PSA 81.3

MR 41.9742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.18353

PM7_Total_Energy_ev -1724.17228

PM7_Electronic_Energy_ev -9730.76331

PM7_Dipole_Debye 4.29622

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev 2.321

PM7_COSMO_Area_square_ang 210.52

PM7_COSMO_Volue_cubic_ang 209.64

PM7_Electron_Affinity_ev -2.321

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 11.374

PM7_Global_Hardness_ev 5.687

PM7_Global_Softness_ev 0.17583963425356075

PM7_Chemical_Potential_ev -3.366

PM7_Electronigativity_ev 3.366

PM7_Back_Donation_Energy_ev -1.42175

PM7_Electrophilicity_ev 0.9961276595744681

OPENEYE_Name ~{N}',~{N}'-bis(2-aminoethyl)ethane-1,2-diamine

SMILES C(CN(CCN)CCN)N

Canonical_SMILES NCCN(CCN)CCN

InChI 1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2

InChI_3D 1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/rA:28nCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;3,1.7321,0;3,-1.7321,0;1,0,0;2.5,.866,0;2.5,-.866,0;-1,0,0;3.5,2.5981,0;3.5,-2.5981,0;2,0,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;3.433,-1.4821,0;2.567,-1.9821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;2.067,-1.116,0;2.933,-.616,0;-1.25,-.433,0;-1.25,.433,0;3.25,3.0311,0;4,2.5981,0;4,-2.5981,0;3.25,-3.0311,0;

Duplicates ChEBI30631_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p0.sdf

Formula	C₆H₁₈N₄
MW	146.24
InChIKey	MBYLVOKEDDQJDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	0.2654
PSA	81.3
MR	41.9742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.18353
PM7_Total_Energy_ev	-1724.17228
PM7_Electronic_Energy_ev	-9730.76331
PM7_Dipole_Debye	4.29622
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	2.321
PM7_COSMO_Area_square_ang	210.52
PM7_COSMO_Volue_cubic_ang	209.64
PM7_Electron_Affinity_ev	-2.321
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	11.374
PM7_Global_Hardness_ev	5.687
PM7_Global_Softness_ev	0.17583963425356075
PM7_Chemical_Potential_ev	-3.366
PM7_Electronigativity_ev	3.366
PM7_Back_Donation_Energy_ev	-1.42175
PM7_Electrophilicity_ev	0.9961276595744681
OPENEYE_Name	~{N}',~{N}'-bis(2-aminoethyl)ethane-1,2-diamine
SMILES	C(CN(CCN)CCN)N
Canonical_SMILES	NCCN(CCN)CCN
InChI	1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2
InChI_3D	1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/rA:28nCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;3,1.7321,0;3,-1.7321,0;1,0,0;2.5,.866,0;2.5,-.866,0;-1,0,0;3.5,2.5981,0;3.5,-2.5981,0;2,0,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;3.433,-1.4821,0;2.567,-1.9821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;2.067,-1.116,0;2.933,-.616,0;-1.25,-.433,0;-1.25,.433,0;3.25,3.0311,0;4,2.5981,0;4,-2.5981,0;3.25,-3.0311,0;
Duplicates	ChEBI30631_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p0.sdf