CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44736_p7 (13426)

Formula C₆H₁₉N₃

MW 133.24

InChIKey VRPPEXGZBZBARW-ZEDSXUBHNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -1.7691

PSA 70.27

MR 41.6879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 350.0297

PM7_Total_Energy_ev -1536.32191

PM7_Electronic_Energy_ev -8310.54009

PM7_Dipole_Debye 15.68904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.225

PM7_LUMO_Energy_ev -6.853

PM7_COSMO_Area_square_ang 209.29

PM7_COSMO_Volue_cubic_ang 199.29

PM7_Electron_Affinity_ev 6.853

PM7_Ionization_Energy_ev 15.225

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -11.039

PM7_Electronigativity_ev 11.039

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 14.555604515050167

OPENEYE_Name 2-aminoethyl(4-azaniumylbutyl)ammonium

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

Canonical_SMILES NCC[NH2+]CCCC[NH3+]

InChI 1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2/p+2/fC6H19N3/h7,9H/q+2

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9/F:m/rA:28nCCCCCCN+NN+HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s7;s9;/rC:;1,0,0;-1,0,0;2,0,0;5,0,0;4,0,0;-2,0,0;6,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;5,.5,0;5,-.5,0;4,-.5,0;4,.5,0;-2,.5,0;-2,-.5,0;6.25,.433,0;6.25,-.433,0;3,.5,0;-2.5,0,0;3,-.5,0;

Duplicates ChEBI44736_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p7.sdf

Formula	C₆H₁₉N₃
MW	133.24
InChIKey	VRPPEXGZBZBARW-ZEDSXUBHNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-1.7691
PSA	70.27
MR	41.6879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	350.0297
PM7_Total_Energy_ev	-1536.32191
PM7_Electronic_Energy_ev	-8310.54009
PM7_Dipole_Debye	15.68904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.225
PM7_LUMO_Energy_ev	-6.853
PM7_COSMO_Area_square_ang	209.29
PM7_COSMO_Volue_cubic_ang	199.29
PM7_Electron_Affinity_ev	6.853
PM7_Ionization_Energy_ev	15.225
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-11.039
PM7_Electronigativity_ev	11.039
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	14.555604515050167
OPENEYE_Name	2-aminoethyl(4-azaniumylbutyl)ammonium
SMILES	C(CC[NH2+]CCN)C[NH3+]
Canonical_SMILES	NCC[NH2+]CCCC[NH3+]
InChI	1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2/p+2/fC6H19N3/h7,9H/q+2
InChI_3D	1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2/p+2
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9/F:m/rA:28nCCCCCCN+NN+HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s7;s9;/rC:;1,0,0;-1,0,0;2,0,0;5,0,0;4,0,0;-2,0,0;6,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;5,.5,0;5,-.5,0;4,-.5,0;4,.5,0;-2,.5,0;-2,-.5,0;6.25,.433,0;6.25,-.433,0;3,.5,0;-2.5,0,0;3,-.5,0;
Duplicates	ChEBI44736_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p7.sdf