CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16841_p7 (5947)

Formula C₆H₂₀N₃

MW 134.24

InChIKey OTBHHUPVCYLGQO-KQKHYUCTNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 29

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 9

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 -0.73

logP -3.1862

PSA 71.89

MR 42.9456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 617.5064

PM7_Total_Energy_ev -1538.04968

PM7_Electronic_Energy_ev -8499.30555

PM7_Dipole_Debye 3.56776

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -22.992

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 213.08

PM7_COSMO_Volue_cubic_ang 203.17

PM7_Electron_Affinity_ev -2.863

PM7_Ionization_Energy_ev -12.727

PM7_Energy_Gap_ev 12.727

PM7_Global_Hardness_ev 6.3635

PM7_Global_Softness_ev 0.1571462245619549

PM7_Chemical_Potential_ev -3.1575

PM7_Electronigativity_ev 3.1575

PM7_Back_Donation_Energy_ev -1.590875

PM7_Electrophilicity_ev 0.7833587059008408

OPENEYE_Name bis(3-azaniumylpropyl)ammonium

SMILES C(C[NH3+])C[NH2+]CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCC[NH3+]

InChI 1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3/fC6H20N3/h7-9H/q+3

InChI_3D 1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s7;s8;s9;/rC:;-4,0,0;1,0,0;-5,0,0;-1,0,0;-3,0,0;1,-1,0;-5,1,0;-2,0,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;1.5,0,0;1,.5,0;-5.5,0,0;-5,-.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;1.5,-1,0;.5,-1,0;-5.5,1,0;-4.5,1,0;-2,-.5,0;1,-1.5,0;-5,1.5,0;-2,.5,0;

Duplicates ChEBI16841_p7;ChEBI57920

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p7.sdf

Formula	C₆H₂₀N₃
MW	134.24
InChIKey	OTBHHUPVCYLGQO-KQKHYUCTNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	29
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	9
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	-0.73
logP	-3.1862
PSA	71.89
MR	42.9456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	617.5064
PM7_Total_Energy_ev	-1538.04968
PM7_Electronic_Energy_ev	-8499.30555
PM7_Dipole_Debye	3.56776
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-22.992
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	213.08
PM7_COSMO_Volue_cubic_ang	203.17
PM7_Electron_Affinity_ev	-2.863
PM7_Ionization_Energy_ev	-12.727
PM7_Energy_Gap_ev	12.727
PM7_Global_Hardness_ev	6.3635
PM7_Global_Softness_ev	0.1571462245619549
PM7_Chemical_Potential_ev	-3.1575
PM7_Electronigativity_ev	3.1575
PM7_Back_Donation_Energy_ev	-1.590875
PM7_Electrophilicity_ev	0.7833587059008408
OPENEYE_Name	bis(3-azaniumylpropyl)ammonium
SMILES	C(C[NH3+])C[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCC[NH3+]
InChI	1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3/fC6H20N3/h7-9H/q+3
InChI_3D	1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s7;s8;s9;/rC:;-4,0,0;1,0,0;-5,0,0;-1,0,0;-3,0,0;1,-1,0;-5,1,0;-2,0,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;1.5,0,0;1,.5,0;-5.5,0,0;-5,-.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;1.5,-1,0;.5,-1,0;-5.5,1,0;-4.5,1,0;-2,-.5,0;1,-1.5,0;-5,1.5,0;-2,.5,0;
Duplicates	ChEBI16841_p7;ChEBI57920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p7.sdf