CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16554_p7 (5721)

Formula C₈H₂₄N₃

MW 162.3

InChIKey UODZHRGDSPLRMD-JJAIKXNBNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 35

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP -2.406

PSA 71.89

MR 52.5596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 574.03042

PM7_Total_Energy_ev -1839.42312

PM7_Electronic_Energy_ev -11002.55119

PM7_Dipole_Debye 0.69578

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -21.377

PM7_LUMO_Energy_ev -9.063

PM7_COSMO_Area_square_ang 252.65

PM7_COSMO_Volue_cubic_ang 246.71

PM7_Electron_Affinity_ev 9.063

PM7_Ionization_Energy_ev 21.377

PM7_Energy_Gap_ev 12.314

PM7_Global_Hardness_ev 6.157

PM7_Global_Softness_ev 0.16241676140977748

PM7_Chemical_Potential_ev -15.22

PM7_Electronigativity_ev 15.22

PM7_Back_Donation_Energy_ev -1.53925

PM7_Electrophilicity_ev 18.81179145687835

OPENEYE_Name bis(4-azaniumylbutyl)ammonium

SMILES C(CC[NH2+]CCCC[NH3+])C[NH3+]

Canonical_SMILES [NH3+]CCCC[NH2+]CCCC[NH3+]

InChI 1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3/fC8H24N3/h9-11H/q+3

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHH/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;s9;s10;s11;/rC:;6,0,0;1,0,0;5,0,0;-1,0,0;7,0,0;2,0,0;4,0,0;-2,0,0;8,0,0;3,0,0;0,-.5,0;0,.5,0;6,.5,0;6,-.5,0;1,.5,0;1,-.5,0;5,-.5,0;5,.5,0;-1,-.5,0;-1,.5,0;7,-.5,0;7,.5,0;2,.5,0;2,-.5,0;4,-.5,0;4,.5,0;-2,.5,0;-2,-.5,0;8,-.5,0;8,.5,0;3,.5,0;-2.5,0,0;8.5,0,0;3,-.5,0;

Duplicates ChEBI16554_p7;ChEBI57811

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p7.sdf

Formula	C₈H₂₄N₃
MW	162.3
InChIKey	UODZHRGDSPLRMD-JJAIKXNBNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	35
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	-2.406
PSA	71.89
MR	52.5596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	574.03042
PM7_Total_Energy_ev	-1839.42312
PM7_Electronic_Energy_ev	-11002.55119
PM7_Dipole_Debye	0.69578
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-21.377
PM7_LUMO_Energy_ev	-9.063
PM7_COSMO_Area_square_ang	252.65
PM7_COSMO_Volue_cubic_ang	246.71
PM7_Electron_Affinity_ev	9.063
PM7_Ionization_Energy_ev	21.377
PM7_Energy_Gap_ev	12.314
PM7_Global_Hardness_ev	6.157
PM7_Global_Softness_ev	0.16241676140977748
PM7_Chemical_Potential_ev	-15.22
PM7_Electronigativity_ev	15.22
PM7_Back_Donation_Energy_ev	-1.53925
PM7_Electrophilicity_ev	18.81179145687835
OPENEYE_Name	bis(4-azaniumylbutyl)ammonium
SMILES	C(CC[NH2+]CCCC[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCC[NH3+]
InChI	1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3/fC8H24N3/h9-11H/q+3
InChI_3D	1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHH/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;s9;s10;s11;/rC:;6,0,0;1,0,0;5,0,0;-1,0,0;7,0,0;2,0,0;4,0,0;-2,0,0;8,0,0;3,0,0;0,-.5,0;0,.5,0;6,.5,0;6,-.5,0;1,.5,0;1,-.5,0;5,-.5,0;5,.5,0;-1,-.5,0;-1,.5,0;7,-.5,0;7,.5,0;2,.5,0;2,-.5,0;4,-.5,0;4,.5,0;-2,.5,0;-2,-.5,0;8,-.5,0;8,.5,0;3,.5,0;-2.5,0,0;8.5,0,0;3,-.5,0;
Duplicates	ChEBI16554_p7;ChEBI57811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16554_p7.sdf