CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03639_p7 (3921)

Formula C₈H₂₄N₄

MW 176.3

InChIKey SKGAVCHIFDRDTK-XDALRQJDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP -0.6562

PSA 96.29

MR 54.0093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 338.62354

PM7_Total_Energy_ev -2036.19777

PM7_Electronic_Energy_ev -12446.22002

PM7_Dipole_Debye 15.09835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.464

PM7_LUMO_Energy_ev -5.775

PM7_COSMO_Area_square_ang 257.88

PM7_COSMO_Volue_cubic_ang 255.83

PM7_Electron_Affinity_ev 5.775

PM7_Ionization_Energy_ev 16.464

PM7_Energy_Gap_ev 10.689

PM7_Global_Hardness_ev 5.3445

PM7_Global_Softness_ev 0.1871082421180653

PM7_Chemical_Potential_ev -11.1195

PM7_Electronigativity_ev 11.1195

PM7_Back_Donation_Energy_ev -1.336125

PM7_Electrophilicity_ev 11.567338408644401

OPENEYE_Name 7-azaniumylheptyl(diaminomethyl)ammonium

SMILES C(CCC[NH3+])CCC[NH2+]C(N)N

Canonical_SMILES [NH3+]CCCCCCC[NH2+]C(N)N

InChI 1/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2/p+2/fC8H24N4/h9,12H/q+2

InChI_3D 1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/F:m/E:m/rA:36nCCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;s6;s8;s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s9;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-5,0,0;4,0,0;-5,-1,0;-6,0,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;-5,.5,0;4,.5,0;4,-.5,0;-4.567,-1.25,0;-5.433,-1.25,0;-6.25,-.433,0;-6.25,.433,0;-4,-.5,0;4.5,0,0;-4,.5,0;

Duplicates DB03639_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p7.sdf

Formula	C₈H₂₄N₄
MW	176.3
InChIKey	SKGAVCHIFDRDTK-XDALRQJDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	-0.6562
PSA	96.29
MR	54.0093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	338.62354
PM7_Total_Energy_ev	-2036.19777
PM7_Electronic_Energy_ev	-12446.22002
PM7_Dipole_Debye	15.09835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.464
PM7_LUMO_Energy_ev	-5.775
PM7_COSMO_Area_square_ang	257.88
PM7_COSMO_Volue_cubic_ang	255.83
PM7_Electron_Affinity_ev	5.775
PM7_Ionization_Energy_ev	16.464
PM7_Energy_Gap_ev	10.689
PM7_Global_Hardness_ev	5.3445
PM7_Global_Softness_ev	0.1871082421180653
PM7_Chemical_Potential_ev	-11.1195
PM7_Electronigativity_ev	11.1195
PM7_Back_Donation_Energy_ev	-1.336125
PM7_Electrophilicity_ev	11.567338408644401
OPENEYE_Name	7-azaniumylheptyl(diaminomethyl)ammonium
SMILES	C(CCC[NH3+])CCC[NH2+]C(N)N
Canonical_SMILES	[NH3+]CCCCCCC[NH2+]C(N)N
InChI	1/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2/p+2/fC8H24N4/h9,12H/q+2
InChI_3D	1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/F:m/E:m/rA:36nCCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;s6;s8;s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s9;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-5,0,0;4,0,0;-5,-1,0;-6,0,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;-5,.5,0;4,.5,0;4,-.5,0;-4.567,-1.25,0;-5.433,-1.25,0;-6.25,-.433,0;-6.25,.433,0;-4,-.5,0;4.5,0,0;-4,.5,0;
Duplicates	DB03639_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p7.sdf