CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191632_p7 (105410)

Formula C₆H₁₈N₄

MW 146.24

InChIKey XJHFHPPZQVRVHD-MRELKJKCNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 0.2868

PSA 103.53

MR 44.9836

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.25341

PM7_Total_Energy_ev -1710.20349

PM7_Electronic_Energy_ev -9300.81173

PM7_Dipole_Debye 8.9401

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.756

PM7_LUMO_Energy_ev -6.213

PM7_COSMO_Area_square_ang 213.94

PM7_COSMO_Volue_cubic_ang 205.22

PM7_Electron_Affinity_ev 6.213

PM7_Ionization_Energy_ev 16.756

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -11.4845

PM7_Electronigativity_ev 11.4845

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 12.510076851939676

OPENEYE_Name 5-azaniumylpentyl(diaminomethylene)ammonium

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

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

InChI 1/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)/p+2/fC6H18N4/h7,10H,8-9H2/q+2

InChI_3D 1S/C6H17N4/c7-4-2-1-3-5-10-6(8)9/h10H,1-5,7-9H2/p+1

AuxInfo 1/1/N:2,4,3,6,5,1,10,8,9,7/E:(8,9)/F:m/E:m/rA:28nCCCCCCN+NNN+HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;d1s5;s1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s7;s10;/rC:;2.5,2.5981,0;2,1.7321,0;3,3.4641,0;1.5,.866,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;4,5.1962,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;3.433,3.2141,0;2.567,3.7141,0;1.933,.616,0;1.067,1.116,0;3.933,4.0801,0;3.067,4.5801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.433,4.9462,0;3.567,5.4462,0;1.25,-.433,0;4.25,5.6292,0;

Duplicates ChEBI191632_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p7.sdf

Formula	C₆H₁₈N₄
MW	146.24
InChIKey	XJHFHPPZQVRVHD-MRELKJKCNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	0.2868
PSA	103.53
MR	44.9836
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.25341
PM7_Total_Energy_ev	-1710.20349
PM7_Electronic_Energy_ev	-9300.81173
PM7_Dipole_Debye	8.9401
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.756
PM7_LUMO_Energy_ev	-6.213
PM7_COSMO_Area_square_ang	213.94
PM7_COSMO_Volue_cubic_ang	205.22
PM7_Electron_Affinity_ev	6.213
PM7_Ionization_Energy_ev	16.756
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-11.4845
PM7_Electronigativity_ev	11.4845
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	12.510076851939676
OPENEYE_Name	5-azaniumylpentyl(diaminomethylene)ammonium
SMILES	C(=[NH+]CCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCC[NH]=C(N)N
InChI	1/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)/p+2/fC6H18N4/h7,10H,8-9H2/q+2
InChI_3D	1S/C6H17N4/c7-4-2-1-3-5-10-6(8)9/h10H,1-5,7-9H2/p+1
AuxInfo	1/1/N:2,4,3,6,5,1,10,8,9,7/E:(8,9)/F:m/E:m/rA:28nCCCCCCN+NNN+HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;d1s5;s1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s7;s10;/rC:;2.5,2.5981,0;2,1.7321,0;3,3.4641,0;1.5,.866,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;4,5.1962,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;3.433,3.2141,0;2.567,3.7141,0;1.933,.616,0;1.067,1.116,0;3.933,4.0801,0;3.067,4.5801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.433,4.9462,0;3.567,5.4462,0;1.25,-.433,0;4.25,5.6292,0;
Duplicates	ChEBI191632_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p7.sdf