CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16554_p0 (5720)

Formula C₈H₂₁N₃

MW 159.27

InChIKey UODZHRGDSPLRMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.8453

PSA 64.07

MR 48.7865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.87155

PM7_Total_Energy_ev -1824.89792

PM7_Electronic_Energy_ev -10339.143

PM7_Dipole_Debye 1.92789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 2.987

PM7_COSMO_Area_square_ang 242.93

PM7_COSMO_Volue_cubic_ang 235.9

PM7_Electron_Affinity_ev -2.987

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 12.049

PM7_Global_Hardness_ev 6.0245

PM7_Global_Softness_ev 0.16598887874512408

PM7_Chemical_Potential_ev -3.0375

PM7_Electronigativity_ev 3.0375

PM7_Back_Donation_Energy_ev -1.506125

PM7_Electrophilicity_ev 0.7657404141422525

OPENEYE_Name ~{N}'-(4-aminobutyl)butane-1,4-diamine

SMILES C(CCNCCCCN)CN

Canonical_SMILES NCCCCNCCCCN

InChI 1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

InChI_3D 1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:32nCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;4.5,2.5981,0;1,0,0;4,1.7321,0;-1,0,0;5,3.4641,0;2,0,0;3.5,.866,0;-2,0,0;5.5,4.3301,0;3,0,0;0,-.5,0;0,.5,0;4.067,2.8481,0;4.933,2.3481,0;1,.5,0;1,-.5,0;4.433,1.4821,0;3.567,1.9821,0;-1,-.5,0;-1,.5,0;4.567,3.7141,0;5.433,3.2141,0;2,.5,0;2,-.5,0;3.933,.616,0;3.067,1.116,0;-2.25,-.433,0;-2.25,.433,0;5.25,4.7631,0;6,4.3301,0;3.25,-.433,0;

Duplicates ChEBI16554_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p0.sdf

Formula	C₈H₂₁N₃
MW	159.27
InChIKey	UODZHRGDSPLRMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.8453
PSA	64.07
MR	48.7865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.87155
PM7_Total_Energy_ev	-1824.89792
PM7_Electronic_Energy_ev	-10339.143
PM7_Dipole_Debye	1.92789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	2.987
PM7_COSMO_Area_square_ang	242.93
PM7_COSMO_Volue_cubic_ang	235.9
PM7_Electron_Affinity_ev	-2.987
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	12.049
PM7_Global_Hardness_ev	6.0245
PM7_Global_Softness_ev	0.16598887874512408
PM7_Chemical_Potential_ev	-3.0375
PM7_Electronigativity_ev	3.0375
PM7_Back_Donation_Energy_ev	-1.506125
PM7_Electrophilicity_ev	0.7657404141422525
OPENEYE_Name	~{N}'-(4-aminobutyl)butane-1,4-diamine
SMILES	C(CCNCCCCN)CN
Canonical_SMILES	NCCCCNCCCCN
InChI	1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
InChI_3D	1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:32nCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;4.5,2.5981,0;1,0,0;4,1.7321,0;-1,0,0;5,3.4641,0;2,0,0;3.5,.866,0;-2,0,0;5.5,4.3301,0;3,0,0;0,-.5,0;0,.5,0;4.067,2.8481,0;4.933,2.3481,0;1,.5,0;1,-.5,0;4.433,1.4821,0;3.567,1.9821,0;-1,-.5,0;-1,.5,0;4.567,3.7141,0;5.433,3.2141,0;2,.5,0;2,-.5,0;3.933,.616,0;3.067,1.116,0;-2.25,-.433,0;-2.25,.433,0;5.25,4.7631,0;6,4.3301,0;3.25,-.433,0;
Duplicates	ChEBI16554_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p0.sdf