CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13011_p0 (10775)

Formula C₁₆H₃₈N₄

MW 286.5

InChIKey QXOCYGPVDXDFLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 17

Unbranched_Chain 20

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 2.66

logP 3.2888

PSA 48.12

MR 90.2328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.87386

PM7_Total_Energy_ev -3223.56724

PM7_Electronic_Energy_ev -23106.05425

PM7_Dipole_Debye 2.73647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev 2.927

PM7_COSMO_Area_square_ang 420.13

PM7_COSMO_Volue_cubic_ang 425.98

PM7_Electron_Affinity_ev -2.927

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 11.89

PM7_Global_Hardness_ev 5.945

PM7_Global_Softness_ev 0.16820857863751051

PM7_Chemical_Potential_ev -3.018

PM7_Electronigativity_ev 3.018

PM7_Back_Donation_Energy_ev -1.48625

PM7_Electrophilicity_ev 0.7660491169049621

OPENEYE_Name ~{N}-ethyl-~{N}'-[4-[4-(ethylamino)butylamino]butyl]butane-1,4-diamine

SMILES CCNCCCCNCCCCNCCCCNCC

Canonical_SMILES CCNCCCCNCCCCNCCCCNCC

InChI 1/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3

InChI_3D 1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3

AuxInfo 1/0/N:1,2,9,10,3,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:58nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s13s15;s14s16;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;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-12.9904,6.5,0;-1.7321,3,0;-11.2583,3.5,0;-2.5981,3.5,0;-10.3923,3,0;-6.0622,3.5,0;-6.9282,3,0;0,1,0;-12.9904,5.5,0;-.866,2.5,0;-12.1244,4,0;-3.4641,4,0;-9.5263,2.5,0;-5.1962,4,0;-7.7942,2.5,0;0,2,0;-12.9904,4.5,0;-4.3301,4.5,0;-8.6603,2,0;.5,0,0;0,-.5,0;-.5,0,0;-13.4904,6.5,0;-12.4904,6.5,0;-12.9904,7,0;-1.4821,3.433,0;-1.9821,2.567,0;-11.5083,3.067,0;-11.0083,3.933,0;-2.8481,3.067,0;-2.3481,3.933,0;-10.1423,3.433,0;-10.6423,2.567,0;-6.3122,3.933,0;-5.8122,3.067,0;-6.6782,2.567,0;-7.1782,3.433,0;-.5,1,0;.5,1,0;-12.4904,5.5,0;-13.4904,5.5,0;-.616,2.933,0;-1.116,2.067,0;-12.3744,3.567,0;-11.8744,4.433,0;-3.7141,3.567,0;-3.2141,4.433,0;-9.2763,2.933,0;-9.7763,2.067,0;-5.4462,4.433,0;-4.9462,3.567,0;-7.5442,2.067,0;-8.0442,2.933,0;.433,2.25,0;-13.4234,4.25,0;-4.3301,5,0;-8.6603,1.5,0;

Duplicates DB13011_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p0.sdf

Formula	C₁₆H₃₈N₄
MW	286.5
InChIKey	QXOCYGPVDXDFLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	17
Unbranched_Chain	20
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	2.66
logP	3.2888
PSA	48.12
MR	90.2328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.87386
PM7_Total_Energy_ev	-3223.56724
PM7_Electronic_Energy_ev	-23106.05425
PM7_Dipole_Debye	2.73647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	2.927
PM7_COSMO_Area_square_ang	420.13
PM7_COSMO_Volue_cubic_ang	425.98
PM7_Electron_Affinity_ev	-2.927
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	11.89
PM7_Global_Hardness_ev	5.945
PM7_Global_Softness_ev	0.16820857863751051
PM7_Chemical_Potential_ev	-3.018
PM7_Electronigativity_ev	3.018
PM7_Back_Donation_Energy_ev	-1.48625
PM7_Electrophilicity_ev	0.7660491169049621
OPENEYE_Name	~{N}-ethyl-~{N}'-[4-[4-(ethylamino)butylamino]butyl]butane-1,4-diamine
SMILES	CCNCCCCNCCCCNCCCCNCC
Canonical_SMILES	CCNCCCCNCCCCNCCCCNCC
InChI	1/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3
InChI_3D	1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3
AuxInfo	1/0/N:1,2,9,10,3,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:58nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s13s15;s14s16;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;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-12.9904,6.5,0;-1.7321,3,0;-11.2583,3.5,0;-2.5981,3.5,0;-10.3923,3,0;-6.0622,3.5,0;-6.9282,3,0;0,1,0;-12.9904,5.5,0;-.866,2.5,0;-12.1244,4,0;-3.4641,4,0;-9.5263,2.5,0;-5.1962,4,0;-7.7942,2.5,0;0,2,0;-12.9904,4.5,0;-4.3301,4.5,0;-8.6603,2,0;.5,0,0;0,-.5,0;-.5,0,0;-13.4904,6.5,0;-12.4904,6.5,0;-12.9904,7,0;-1.4821,3.433,0;-1.9821,2.567,0;-11.5083,3.067,0;-11.0083,3.933,0;-2.8481,3.067,0;-2.3481,3.933,0;-10.1423,3.433,0;-10.6423,2.567,0;-6.3122,3.933,0;-5.8122,3.067,0;-6.6782,2.567,0;-7.1782,3.433,0;-.5,1,0;.5,1,0;-12.4904,5.5,0;-13.4904,5.5,0;-.616,2.933,0;-1.116,2.067,0;-12.3744,3.567,0;-11.8744,4.433,0;-3.7141,3.567,0;-3.2141,4.433,0;-9.2763,2.933,0;-9.7763,2.067,0;-5.4462,4.433,0;-4.9462,3.567,0;-7.5442,2.067,0;-8.0442,2.933,0;.433,2.25,0;-13.4234,4.25,0;-4.3301,5,0;-8.6603,1.5,0;
Duplicates	DB13011_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p0.sdf