CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191821_p0 (105570)

Formula C₁₁H₂₈N₄

MW 216.37

InChIKey RZOHQCYUTFAJLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 2.2159

PSA 76.1

MR 66.0092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.80029

PM7_Total_Energy_ev -2474.06434

PM7_Electronic_Energy_ev -15765.50315

PM7_Dipole_Debye 0.35687

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev 2.87

PM7_COSMO_Area_square_ang 318.92

PM7_COSMO_Volue_cubic_ang 317.19

PM7_Electron_Affinity_ev -2.87

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 11.912

PM7_Global_Hardness_ev 5.956

PM7_Global_Softness_ev 0.16789791806581597

PM7_Chemical_Potential_ev -3.086

PM7_Electronigativity_ev 3.086

PM7_Back_Donation_Energy_ev -1.489

PM7_Electrophilicity_ev 0.7994791806581598

OPENEYE_Name ~{N}'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine

SMILES C(CCNCCCNCCCCN)CN

Canonical_SMILES NCCCCNCCCNCCCCN

InChI 1/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2

InChI_3D 1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43nCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s3;s4;s5;s5;s6;s7;s8s10;s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;8,3.4641,0;1,0,0;7,3.4641,0;4,1.7321,0;-1,0,0;9,3.4641,0;2,0,0;6,3.4641,0;3.5,.866,0;4.5,2.5981,0;-2,0,0;10,3.4641,0;3,0,0;5,3.4641,0;0,-.5,0;0,.5,0;8,2.9641,0;8,3.9641,0;1,.5,0;1,-.5,0;7,2.9641,0;7,3.9641,0;3.567,1.9821,0;4.433,1.4821,0;-1,-.5,0;-1,.5,0;9,2.9641,0;9,3.9641,0;2,.5,0;2,-.5,0;6,2.9641,0;6,3.9641,0;3.933,.616,0;3.067,1.116,0;4.067,2.8481,0;4.933,2.3481,0;-2.25,-.433,0;-2.25,.433,0;10.25,3.0311,0;10.25,3.8971,0;3.25,-.433,0;4.75,3.8971,0;

Duplicates ChEBI191821_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191821_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191821_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191821_p0.sdf

Formula	C₁₁H₂₈N₄
MW	216.37
InChIKey	RZOHQCYUTFAJLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	2.2159
PSA	76.1
MR	66.0092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.80029
PM7_Total_Energy_ev	-2474.06434
PM7_Electronic_Energy_ev	-15765.50315
PM7_Dipole_Debye	0.35687
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	2.87
PM7_COSMO_Area_square_ang	318.92
PM7_COSMO_Volue_cubic_ang	317.19
PM7_Electron_Affinity_ev	-2.87
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	11.912
PM7_Global_Hardness_ev	5.956
PM7_Global_Softness_ev	0.16789791806581597
PM7_Chemical_Potential_ev	-3.086
PM7_Electronigativity_ev	3.086
PM7_Back_Donation_Energy_ev	-1.489
PM7_Electrophilicity_ev	0.7994791806581598
OPENEYE_Name	~{N}'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine
SMILES	C(CCNCCCNCCCCN)CN
Canonical_SMILES	NCCCCNCCCNCCCCN
InChI	1/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2
InChI_3D	1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43nCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s3;s4;s5;s5;s6;s7;s8s10;s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;8,3.4641,0;1,0,0;7,3.4641,0;4,1.7321,0;-1,0,0;9,3.4641,0;2,0,0;6,3.4641,0;3.5,.866,0;4.5,2.5981,0;-2,0,0;10,3.4641,0;3,0,0;5,3.4641,0;0,-.5,0;0,.5,0;8,2.9641,0;8,3.9641,0;1,.5,0;1,-.5,0;7,2.9641,0;7,3.9641,0;3.567,1.9821,0;4.433,1.4821,0;-1,-.5,0;-1,.5,0;9,2.9641,0;9,3.9641,0;2,.5,0;2,-.5,0;6,2.9641,0;6,3.9641,0;3.933,.616,0;3.067,1.116,0;4.067,2.8481,0;4.933,2.3481,0;-2.25,-.433,0;-2.25,.433,0;10.25,3.0311,0;10.25,3.8971,0;3.25,-.433,0;4.75,3.8971,0;
Duplicates	ChEBI191821_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191821_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191821_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191821_p0.sdf