CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48007_p7 (13886)

Formula C₇H₁₉N₃

MW 145.25

InChIKey YAVLYBVKPXLZEQ-IRZYPLGJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -1.2887

PSA 67.64

MR 47.3782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.54257

PM7_Total_Energy_ev -1659.6048

PM7_Electronic_Energy_ev -9161.06689

PM7_Dipole_Debye 5.13356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.167

PM7_LUMO_Energy_ev -5.934

PM7_COSMO_Area_square_ang 221.22

PM7_COSMO_Volue_cubic_ang 211.7

PM7_Electron_Affinity_ev 5.934

PM7_Ionization_Energy_ev 16.167

PM7_Energy_Gap_ev 10.233

PM7_Global_Hardness_ev 5.1165

PM7_Global_Softness_ev 0.1954461057363432

PM7_Chemical_Potential_ev -11.0505

PM7_Electronigativity_ev 11.0505

PM7_Back_Donation_Energy_ev -1.279125

PM7_Electrophilicity_ev 11.93330892700088

OPENEYE_Name 3-[(~{E})-4-azaniumylbutylideneamino]propylammonium

SMILES C(=NCCC[NH3+])CCC[NH3+]

Canonical_SMILES [NH3+]CCC/N=C/CCC[NH3+]

InChI 1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+2/fC7H19N3/h8-9H/q+2

InChI_3D 1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+2/b10-6+

AuxInfo 1/1/N:3,2,4,6,7,1,5,9,10,8/F:m/rA:29nCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;w1s5;s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s9;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-1.5,-2.5981,0;-3.5,.866,0;-.5,.866,0;-2,-3.4641,0;-4.5,.866,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,.366,0;-2.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.5,.366,0;-3.5,1.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.5,.366,0;-4.5,1.366,0;-2.25,-3.8971,0;-5,.866,0;

Duplicates ChEBI48007_p7;ChEBI58732_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p7.sdf

Formula	C₇H₁₉N₃
MW	145.25
InChIKey	YAVLYBVKPXLZEQ-IRZYPLGJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-1.2887
PSA	67.64
MR	47.3782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.54257
PM7_Total_Energy_ev	-1659.6048
PM7_Electronic_Energy_ev	-9161.06689
PM7_Dipole_Debye	5.13356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.167
PM7_LUMO_Energy_ev	-5.934
PM7_COSMO_Area_square_ang	221.22
PM7_COSMO_Volue_cubic_ang	211.7
PM7_Electron_Affinity_ev	5.934
PM7_Ionization_Energy_ev	16.167
PM7_Energy_Gap_ev	10.233
PM7_Global_Hardness_ev	5.1165
PM7_Global_Softness_ev	0.1954461057363432
PM7_Chemical_Potential_ev	-11.0505
PM7_Electronigativity_ev	11.0505
PM7_Back_Donation_Energy_ev	-1.279125
PM7_Electrophilicity_ev	11.93330892700088
OPENEYE_Name	3-[(~{E})-4-azaniumylbutylideneamino]propylammonium
SMILES	C(=NCCC[NH3+])CCC[NH3+]
Canonical_SMILES	[NH3+]CCC/N=C/CCC[NH3+]
InChI	1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+2/fC7H19N3/h8-9H/q+2
InChI_3D	1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+2/b10-6+
AuxInfo	1/1/N:3,2,4,6,7,1,5,9,10,8/F:m/rA:29nCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;w1s5;s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s9;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-1.5,-2.5981,0;-3.5,.866,0;-.5,.866,0;-2,-3.4641,0;-4.5,.866,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,.366,0;-2.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.5,.366,0;-3.5,1.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.5,.366,0;-4.5,1.366,0;-2.25,-3.8971,0;-5,.866,0;
Duplicates	ChEBI48007_p7;ChEBI58732_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p7.sdf