CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103897_p7 (4017)

Formula C₇H₂₀N₄

MW 160.26

InChIKey YCFMDZYUHFANML-GOVTZHRSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 8

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 -1.13

logP 0.6769

PSA 103.53

MR 49.7906

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.19521

PM7_Total_Energy_ev -1860.42708

PM7_Electronic_Energy_ev -10553.05678

PM7_Dipole_Debye 9.27728

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.47

PM7_LUMO_Energy_ev -5.963

PM7_COSMO_Area_square_ang 233.95

PM7_COSMO_Volue_cubic_ang 227.07

PM7_Electron_Affinity_ev 5.963

PM7_Ionization_Energy_ev 16.47

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -11.2165

PM7_Electronigativity_ev 11.2165

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 11.973909988579043

OPENEYE_Name 6-azaniumylhexyl(diaminomethylene)ammonium

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

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

InChI 1/C7H18N4/c8-5-3-1-2-4-6-11-7(9)10/h1-6,8H2,(H4,9,10,11)/p+2/fC7H20N4/h8,11H,9-10H2/q+2

InChI_3D 1S/C7H19N4/c8-5-3-1-2-4-6-11-7(9)10/h11H,1-6,8-10H2/p+1

AuxInfo 1/1/N:3,2,5,4,7,6,1,11,9,10,8/E:(9,10)/F:m/E:m/rA:31nCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;d1s6;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s8;s11;/rC:;2.5,2.5981,0;3,3.4641,0;2,1.7321,0;3.5,4.3301,0;1.5,.866,0;4,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;4.5,6.0622,0;2.067,2.8481,0;2.933,2.3481,0;3.433,3.2141,0;2.567,3.7141,0;2.433,1.4821,0;1.567,1.9821,0;3.933,4.0801,0;3.067,4.5801,0;1.933,.616,0;1.067,1.116,0;4.433,4.9462,0;3.567,5.4462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.933,5.8122,0;4.067,6.3122,0;1.25,-.433,0;4.75,6.4952,0;

Duplicates CHEMBL103897_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p7.sdf

Formula	C₇H₂₀N₄
MW	160.26
InChIKey	YCFMDZYUHFANML-GOVTZHRSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	8
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	-1.13
logP	0.6769
PSA	103.53
MR	49.7906
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.19521
PM7_Total_Energy_ev	-1860.42708
PM7_Electronic_Energy_ev	-10553.05678
PM7_Dipole_Debye	9.27728
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.47
PM7_LUMO_Energy_ev	-5.963
PM7_COSMO_Area_square_ang	233.95
PM7_COSMO_Volue_cubic_ang	227.07
PM7_Electron_Affinity_ev	5.963
PM7_Ionization_Energy_ev	16.47
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-11.2165
PM7_Electronigativity_ev	11.2165
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	11.973909988579043
OPENEYE_Name	6-azaniumylhexyl(diaminomethylene)ammonium
SMILES	C(=[NH+]CCCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCCC[NH]=C(N)N
InChI	1/C7H18N4/c8-5-3-1-2-4-6-11-7(9)10/h1-6,8H2,(H4,9,10,11)/p+2/fC7H20N4/h8,11H,9-10H2/q+2
InChI_3D	1S/C7H19N4/c8-5-3-1-2-4-6-11-7(9)10/h11H,1-6,8-10H2/p+1
AuxInfo	1/1/N:3,2,5,4,7,6,1,11,9,10,8/E:(9,10)/F:m/E:m/rA:31nCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;d1s6;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s8;s11;/rC:;2.5,2.5981,0;3,3.4641,0;2,1.7321,0;3.5,4.3301,0;1.5,.866,0;4,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;4.5,6.0622,0;2.067,2.8481,0;2.933,2.3481,0;3.433,3.2141,0;2.567,3.7141,0;2.433,1.4821,0;1.567,1.9821,0;3.933,4.0801,0;3.067,4.5801,0;1.933,.616,0;1.067,1.116,0;4.433,4.9462,0;3.567,5.4462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.933,5.8122,0;4.067,6.3122,0;1.25,-.433,0;4.75,6.4952,0;
Duplicates	CHEMBL103897_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p7.sdf