CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13011_p7 (10776)

Formula C₁₆H₄₂N₄

MW 290.53

InChIKey QXOCYGPVDXDFLC-AYVXWYQPNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 62

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP -2.3796

PSA 66.44

MR 95.2636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 775.99762

PM7_Total_Energy_ev -3241.83344

PM7_Electronic_Energy_ev -24231.28201

PM7_Dipole_Debye 0.00284

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -20.951

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 435.07

PM7_COSMO_Volue_cubic_ang 445.27

PM7_Electron_Affinity_ev -2.927

PM7_Ionization_Energy_ev -10.871

PM7_Energy_Gap_ev 10.871

PM7_Global_Hardness_ev 5.4355

PM7_Global_Softness_ev 0.18397571520559286

PM7_Chemical_Potential_ev -3.018

PM7_Electronigativity_ev 3.018

PM7_Back_Donation_Energy_ev -1.358875

PM7_Electrophilicity_ev 0.8378552111121332

OPENEYE_Name ethyl-[4-[4-[4-(ethylammonio)butylammonio]butylammonio]butyl]ammonium

SMILES CC[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]CC

Canonical_SMILES CC[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]CC

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/p+4/fC16H42N4/h17-20H/q+4

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/p+4

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;s20;/rC:;15,4,0;0,4,0;11,4,0;1,4,0;10,4,0;5,4,0;6,4,0;0,1,0;14,4,0;0,3,0;12,4,0;2,4,0;9,4,0;4,4,0;7,4,0;0,2,0;13,4,0;3,4,0;8,4,0;.5,0,0;0,-.5,0;-.5,0,0;15,4.5,0;15,3.5,0;15.5,4,0;-.5,4,0;0,4.5,0;11,4.5,0;11,3.5,0;1,4.5,0;1,3.5,0;10,3.5,0;10,4.5,0;5,3.5,0;5,4.5,0;6,4.5,0;6,3.5,0;-.5,1,0;.5,1,0;14,3.5,0;14,4.5,0;.5,3,0;-.5,3,0;12,4.5,0;12,3.5,0;2,4.5,0;2,3.5,0;9,3.5,0;9,4.5,0;4,3.5,0;4,4.5,0;7,4.5,0;7,3.5,0;-.5,2,0;13,3.5,0;3,4.5,0;8,3.5,0;.5,2,0;13,4.5,0;3,3.5,0;8,4.5,0;

Duplicates DB13011_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p7.sdf

Formula	C₁₆H₄₂N₄
MW	290.53
InChIKey	QXOCYGPVDXDFLC-AYVXWYQPNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	62
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	-2.3796
PSA	66.44
MR	95.2636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	775.99762
PM7_Total_Energy_ev	-3241.83344
PM7_Electronic_Energy_ev	-24231.28201
PM7_Dipole_Debye	0.00284
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-20.951
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	435.07
PM7_COSMO_Volue_cubic_ang	445.27
PM7_Electron_Affinity_ev	-2.927
PM7_Ionization_Energy_ev	-10.871
PM7_Energy_Gap_ev	10.871
PM7_Global_Hardness_ev	5.4355
PM7_Global_Softness_ev	0.18397571520559286
PM7_Chemical_Potential_ev	-3.018
PM7_Electronigativity_ev	3.018
PM7_Back_Donation_Energy_ev	-1.358875
PM7_Electrophilicity_ev	0.8378552111121332
OPENEYE_Name	ethyl-[4-[4-[4-(ethylammonio)butylammonio]butylammonio]butyl]ammonium
SMILES	CC[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]CC
Canonical_SMILES	CC[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]CC
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/p+4/fC16H42N4/h17-20H/q+4
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/p+4
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;s20;/rC:;15,4,0;0,4,0;11,4,0;1,4,0;10,4,0;5,4,0;6,4,0;0,1,0;14,4,0;0,3,0;12,4,0;2,4,0;9,4,0;4,4,0;7,4,0;0,2,0;13,4,0;3,4,0;8,4,0;.5,0,0;0,-.5,0;-.5,0,0;15,4.5,0;15,3.5,0;15.5,4,0;-.5,4,0;0,4.5,0;11,4.5,0;11,3.5,0;1,4.5,0;1,3.5,0;10,3.5,0;10,4.5,0;5,3.5,0;5,4.5,0;6,4.5,0;6,3.5,0;-.5,1,0;.5,1,0;14,3.5,0;14,4.5,0;.5,3,0;-.5,3,0;12,4.5,0;12,3.5,0;2,4.5,0;2,3.5,0;9,3.5,0;9,4.5,0;4,3.5,0;4,4.5,0;7,4.5,0;7,3.5,0;-.5,2,0;13,3.5,0;3,4.5,0;8,3.5,0;.5,2,0;13,4.5,0;3,3.5,0;8,4.5,0;
Duplicates	DB13011_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13011_p7.sdf