CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00127_p0 (23)

Formula C₁₀H₂₆N₄

MW 202.34

InChIKey PFNFFQXMRSDOHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.8258

PSA 76.1

MR 61.2022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.53064

PM7_Total_Energy_ev -2324.30824

PM7_Electronic_Energy_ev -14407.84907

PM7_Dipole_Debye 2.71003

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 2.799

PM7_COSMO_Area_square_ang 298.53

PM7_COSMO_Volue_cubic_ang 295.85

PM7_Electron_Affinity_ev -2.799

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 11.959

PM7_Global_Hardness_ev 5.9795

PM7_Global_Softness_ev 0.16723806338322603

PM7_Chemical_Potential_ev -3.1805

PM7_Electronigativity_ev 3.1805

PM7_Back_Donation_Energy_ev -1.494875

PM7_Electrophilicity_ev 0.8458550255038046

OPENEYE_Name ~{N},~{N}'-bis(3-aminopropyl)butane-1,4-diamine

SMILES C(CCNCCCN)CNCCCN

Canonical_SMILES NCCCNCCCCNCCCN

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

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

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1,0,0;-3,-1.7321,0;4,1.7321,0;-1,0,0;2,0,0;-3.5,-2.5981,0;4.5,2.5981,0;-2.5,-.866,0;3.5,.866,0;-4,-3.4641,0;5,3.4641,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-3.433,-1.4821,0;-2.567,-1.9821,0;4.433,1.4821,0;3.567,1.9821,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3.067,-2.8481,0;-3.933,-2.3481,0;4.067,2.8481,0;4.933,2.3481,0;-2.933,-.616,0;-2.067,-1.116,0;3.933,.616,0;3.067,1.116,0;-3.75,-3.8971,0;-4.5,-3.4641,0;4.75,3.8971,0;5.5,3.4641,0;-2.25,.433,0;3.25,-.433,0;

Duplicates DB00127_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p0.sdf

Formula	C₁₀H₂₆N₄
MW	202.34
InChIKey	PFNFFQXMRSDOHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.8258
PSA	76.1
MR	61.2022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.53064
PM7_Total_Energy_ev	-2324.30824
PM7_Electronic_Energy_ev	-14407.84907
PM7_Dipole_Debye	2.71003
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	2.799
PM7_COSMO_Area_square_ang	298.53
PM7_COSMO_Volue_cubic_ang	295.85
PM7_Electron_Affinity_ev	-2.799
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	11.959
PM7_Global_Hardness_ev	5.9795
PM7_Global_Softness_ev	0.16723806338322603
PM7_Chemical_Potential_ev	-3.1805
PM7_Electronigativity_ev	3.1805
PM7_Back_Donation_Energy_ev	-1.494875
PM7_Electrophilicity_ev	0.8458550255038046
OPENEYE_Name	~{N},~{N}'-bis(3-aminopropyl)butane-1,4-diamine
SMILES	C(CCNCCCN)CNCCCN
Canonical_SMILES	NCCCNCCCCNCCCN
InChI	1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
InChI_3D	1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1,0,0;-3,-1.7321,0;4,1.7321,0;-1,0,0;2,0,0;-3.5,-2.5981,0;4.5,2.5981,0;-2.5,-.866,0;3.5,.866,0;-4,-3.4641,0;5,3.4641,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-3.433,-1.4821,0;-2.567,-1.9821,0;4.433,1.4821,0;3.567,1.9821,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3.067,-2.8481,0;-3.933,-2.3481,0;4.067,2.8481,0;4.933,2.3481,0;-2.933,-.616,0;-2.067,-1.116,0;3.933,.616,0;3.067,1.116,0;-3.75,-3.8971,0;-4.5,-3.4641,0;4.75,3.8971,0;5.5,3.4641,0;-2.25,.433,0;3.25,-.433,0;
Duplicates	DB00127_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00127_p0.sdf