CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00127_p7 (24)

Formula C₁₀H₃₀N₄

MW 206.37

InChIKey PFNFFQXMRSDOHW-LDKCSDBKNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 44

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP -3.8426

PSA 88.5

MR 66.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 857.2534

PM7_Total_Energy_ev -2339.84818

PM7_Electronic_Energy_ev -15321.99921

PM7_Dipole_Debye 0.00823

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -23.338

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 313.67

PM7_COSMO_Volue_cubic_ang 311.52

PM7_Electron_Affinity_ev -2.799

PM7_Ionization_Energy_ev -12.3

PM7_Energy_Gap_ev 12.3

PM7_Global_Hardness_ev 6.15

PM7_Global_Softness_ev 0.16260162601626016

PM7_Chemical_Potential_ev -3.1805

PM7_Electronigativity_ev 3.1805

PM7_Back_Donation_Energy_ev -1.5375

PM7_Electrophilicity_ev 0.8224048983739838

OPENEYE_Name 3-azaniumylpropyl-[4-(3-azaniumylpropylammonio)butyl]ammonium

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

Canonical_SMILES [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]

InChI 1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/fC10H30N4/h11-14H/q+4

InChI_3D 1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s3;s4;s7;s8;s5s9;s6s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s11;s12;s13;s14;/rC:;1,0,0;-4,0,0;5,0,0;-1,0,0;2,0,0;-5,0,0;6,0,0;-3,0,0;4,0,0;-5,1,0;6,-1,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-4,.5,0;-4,-.5,0;5,-.5,0;5,.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-5.5,0,0;-5,-.5,0;6.5,0,0;6,.5,0;-3,.5,0;-3,-.5,0;4,-.5,0;4,.5,0;-5.5,1,0;-4.5,1,0;6.5,-1,0;5.5,-1,0;-2,-.5,0;3,.5,0;-5,1.5,0;6,-1.5,0;-2,.5,0;3,-.5,0;

Duplicates DB00127_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p7.sdf

Formula	C₁₀H₃₀N₄
MW	206.37
InChIKey	PFNFFQXMRSDOHW-LDKCSDBKNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	44
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	-3.8426
PSA	88.5
MR	66.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	857.2534
PM7_Total_Energy_ev	-2339.84818
PM7_Electronic_Energy_ev	-15321.99921
PM7_Dipole_Debye	0.00823
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-23.338
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	313.67
PM7_COSMO_Volue_cubic_ang	311.52
PM7_Electron_Affinity_ev	-2.799
PM7_Ionization_Energy_ev	-12.3
PM7_Energy_Gap_ev	12.3
PM7_Global_Hardness_ev	6.15
PM7_Global_Softness_ev	0.16260162601626016
PM7_Chemical_Potential_ev	-3.1805
PM7_Electronigativity_ev	3.1805
PM7_Back_Donation_Energy_ev	-1.5375
PM7_Electrophilicity_ev	0.8224048983739838
OPENEYE_Name	3-azaniumylpropyl-[4-(3-azaniumylpropylammonio)butyl]ammonium
SMILES	C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChI	1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/fC10H30N4/h11-14H/q+4
InChI_3D	1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s3;s4;s7;s8;s5s9;s6s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s11;s12;s13;s14;/rC:;1,0,0;-4,0,0;5,0,0;-1,0,0;2,0,0;-5,0,0;6,0,0;-3,0,0;4,0,0;-5,1,0;6,-1,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-4,.5,0;-4,-.5,0;5,-.5,0;5,.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-5.5,0,0;-5,-.5,0;6.5,0,0;6,.5,0;-3,.5,0;-3,-.5,0;4,-.5,0;4,.5,0;-5.5,1,0;-4.5,1,0;6.5,-1,0;5.5,-1,0;-2,-.5,0;3,.5,0;-5,1.5,0;6,-1.5,0;-2,.5,0;3,-.5,0;
Duplicates	DB00127_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p7.sdf