CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193108 (106530)

Formula C₇H₂₀N₂

MW 132.25

InChIKey ZQEQANWXEQSAGL-AFPKZTGPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP -1.4569

PSA 32.08

MR 43.8818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 330.48334

PM7_Total_Energy_ev -1487.01128

PM7_Electronic_Energy_ev -8495.24623

PM7_Dipole_Debye 7.15143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.918

PM7_LUMO_Energy_ev -6.489

PM7_COSMO_Area_square_ang 208.01

PM7_COSMO_Volue_cubic_ang 206.6

PM7_Electron_Affinity_ev 6.489

PM7_Ionization_Energy_ev 18.918

PM7_Energy_Gap_ev 12.429

PM7_Global_Hardness_ev 6.2145

PM7_Global_Softness_ev 0.16091399147155847

PM7_Chemical_Potential_ev -12.7035

PM7_Electronigativity_ev 12.7035

PM7_Back_Donation_Energy_ev -1.553625

PM7_Electrophilicity_ev 12.98406245474294

OPENEYE_Name 5-azaniumylpentyl(dimethyl)ammonium

SMILES C[NH+](C)CCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCC[NH+](C)C

InChI 1/C7H18N2/c1-9(2)7-5-3-4-6-8/h3-8H2,1-2H3/p+2/fC7H20N2/h8-9H/q+2

InChI_3D 1S/C7H18N2/c1-9(2)7-5-3-4-6-8/h3-8H2,1-2H3/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)/F:m/E:m/rA:29nCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;-1,1,0;3,1,0;4,1,0;2,1,0;5,1,0;1,1,0;6,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,.5,0;3,1.5,0;4,1.5,0;4,.5,0;2,.5,0;2,1.5,0;5,1.5,0;5,.5,0;1,.5,0;1,1.5,0;6,1.5,0;6,.5,0;6.5,1,0;0,1.5,0;

Duplicates ChEBI193108

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193108.sdf

Formula	C₇H₂₀N₂
MW	132.25
InChIKey	ZQEQANWXEQSAGL-AFPKZTGPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	-1.4569
PSA	32.08
MR	43.8818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	330.48334
PM7_Total_Energy_ev	-1487.01128
PM7_Electronic_Energy_ev	-8495.24623
PM7_Dipole_Debye	7.15143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.918
PM7_LUMO_Energy_ev	-6.489
PM7_COSMO_Area_square_ang	208.01
PM7_COSMO_Volue_cubic_ang	206.6
PM7_Electron_Affinity_ev	6.489
PM7_Ionization_Energy_ev	18.918
PM7_Energy_Gap_ev	12.429
PM7_Global_Hardness_ev	6.2145
PM7_Global_Softness_ev	0.16091399147155847
PM7_Chemical_Potential_ev	-12.7035
PM7_Electronigativity_ev	12.7035
PM7_Back_Donation_Energy_ev	-1.553625
PM7_Electrophilicity_ev	12.98406245474294
OPENEYE_Name	5-azaniumylpentyl(dimethyl)ammonium
SMILES	C[NH+](C)CCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCC[NH+](C)C
InChI	1/C7H18N2/c1-9(2)7-5-3-4-6-8/h3-8H2,1-2H3/p+2/fC7H20N2/h8-9H/q+2
InChI_3D	1S/C7H18N2/c1-9(2)7-5-3-4-6-8/h3-8H2,1-2H3/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)/F:m/E:m/rA:29nCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;-1,1,0;3,1,0;4,1,0;2,1,0;5,1,0;1,1,0;6,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,.5,0;3,1.5,0;4,1.5,0;4,.5,0;2,.5,0;2,1.5,0;5,1.5,0;5,.5,0;1,.5,0;1,1.5,0;6,1.5,0;6,.5,0;6.5,1,0;0,1.5,0;
Duplicates	ChEBI193108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193108.sdf