CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06445_p0 (5849)

Formula C₁₃H₃₂N₄

MW 244.42

InChIKey UMJJGDUYVQCBMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.1185

PSA 48.12

MR 75.8118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.28865

PM7_Total_Energy_ev -2773.43896

PM7_Electronic_Energy_ev -21311.27655

PM7_Dipole_Debye 2.93213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev 3.373

PM7_COSMO_Area_square_ang 326.41

PM7_COSMO_Volue_cubic_ang 383.71

PM7_Electron_Affinity_ev -3.373

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 11.975

PM7_Global_Hardness_ev 5.9875

PM7_Global_Softness_ev 0.16701461377870563

PM7_Chemical_Potential_ev -2.6145

PM7_Electronigativity_ev 2.6145

PM7_Back_Donation_Energy_ev -1.496875

PM7_Electrophilicity_ev 0.5708234029227558

OPENEYE_Name ~{N}-ethyl-~{N}'-[3-[3-(ethylamino)propylamino]propyl]propane-1,3-diamine

SMILES CCNCCCNCCCNCCCNCC

Canonical_SMILES CCNCCCNCCCNCCCNCC

InChI 1/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3

InChI_3D 1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3

AuxInfo 1/0/N:1,2,6,7,3,4,5,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:49nCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s3;s4;s5;s5;s6s8;s7s9;s10s12;s11s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;-10.3923,6,0;-1.7321,3,0;-8.6603,3,0;-5.1962,3,0;0,1,0;-10.3923,5,0;-.866,2.5,0;-9.5263,3.5,0;-2.5981,3.5,0;-7.7942,2.5,0;-4.3301,3.5,0;-6.0622,2.5,0;0,2,0;-10.3923,4,0;-3.4641,4,0;-6.9282,2,0;.5,0,0;0,-.5,0;-.5,0,0;-10.8923,6,0;-9.8923,6,0;-10.3923,6.5,0;-1.9821,2.567,0;-1.4821,3.433,0;-8.4103,3.433,0;-8.9103,2.567,0;-4.9462,2.567,0;-5.4462,3.433,0;-.5,1,0;.5,1,0;-9.8923,5,0;-10.8923,5,0;-.616,2.933,0;-1.116,2.067,0;-9.7763,3.067,0;-9.2763,3.933,0;-2.8481,3.067,0;-2.3481,3.933,0;-7.5442,2.933,0;-8.0442,2.067,0;-4.5801,3.933,0;-4.0801,3.067,0;-5.8122,2.067,0;-6.3122,2.933,0;.433,2.25,0;-10.8253,3.75,0;-3.4641,4.5,0;-6.9282,1.5,0;

Duplicates DB06445_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06445_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06445_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06445_p0.sdf

Formula	C₁₃H₃₂N₄
MW	244.42
InChIKey	UMJJGDUYVQCBMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.1185
PSA	48.12
MR	75.8118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.28865
PM7_Total_Energy_ev	-2773.43896
PM7_Electronic_Energy_ev	-21311.27655
PM7_Dipole_Debye	2.93213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	3.373
PM7_COSMO_Area_square_ang	326.41
PM7_COSMO_Volue_cubic_ang	383.71
PM7_Electron_Affinity_ev	-3.373
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	11.975
PM7_Global_Hardness_ev	5.9875
PM7_Global_Softness_ev	0.16701461377870563
PM7_Chemical_Potential_ev	-2.6145
PM7_Electronigativity_ev	2.6145
PM7_Back_Donation_Energy_ev	-1.496875
PM7_Electrophilicity_ev	0.5708234029227558
OPENEYE_Name	~{N}-ethyl-~{N}'-[3-[3-(ethylamino)propylamino]propyl]propane-1,3-diamine
SMILES	CCNCCCNCCCNCCCNCC
Canonical_SMILES	CCNCCCNCCCNCCCNCC
InChI	1/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3
InChI_3D	1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3
AuxInfo	1/0/N:1,2,6,7,3,4,5,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:49nCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s3;s4;s5;s5;s6s8;s7s9;s10s12;s11s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;-10.3923,6,0;-1.7321,3,0;-8.6603,3,0;-5.1962,3,0;0,1,0;-10.3923,5,0;-.866,2.5,0;-9.5263,3.5,0;-2.5981,3.5,0;-7.7942,2.5,0;-4.3301,3.5,0;-6.0622,2.5,0;0,2,0;-10.3923,4,0;-3.4641,4,0;-6.9282,2,0;.5,0,0;0,-.5,0;-.5,0,0;-10.8923,6,0;-9.8923,6,0;-10.3923,6.5,0;-1.9821,2.567,0;-1.4821,3.433,0;-8.4103,3.433,0;-8.9103,2.567,0;-4.9462,2.567,0;-5.4462,3.433,0;-.5,1,0;.5,1,0;-9.8923,5,0;-10.8923,5,0;-.616,2.933,0;-1.116,2.067,0;-9.7763,3.067,0;-9.2763,3.933,0;-2.8481,3.067,0;-2.3481,3.933,0;-7.5442,2.933,0;-8.0442,2.067,0;-4.5801,3.933,0;-4.0801,3.067,0;-5.8122,2.067,0;-6.3122,2.933,0;.433,2.25,0;-10.8253,3.75,0;-3.4641,4.5,0;-6.9282,1.5,0;
Duplicates	DB06445_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06445_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06445_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06445_p0.sdf