CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00202 (131)

Formula C₁₄H₃₀N₂O₄

MW 290.4

InChIKey AXOIZCJOOAYSMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.2654

PSA 52.6

MR 76.7308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.8903

PM7_Total_Energy_ev -3663.95908

PM7_Electronic_Energy_ev -25599.95885

PM7_Dipole_Debye 0.12436

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -15.684

PM7_LUMO_Energy_ev -5.707

PM7_COSMO_Area_square_ang 363.84

PM7_COSMO_Volue_cubic_ang 395.5

PM7_Electron_Affinity_ev 5.707

PM7_Ionization_Energy_ev 15.684

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -10.6955

PM7_Electronigativity_ev 10.6955

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 11.465743234439211

OPENEYE_Name trimethyl-[2-[4-oxo-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl]ammonium

SMILES C(=O)(CCC(=O)OCC[N+](C)(C)C)OCC[N+](C)(C)C

Canonical_SMILES O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C

InChI 1/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2

InChI_3D 1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,17,18,19,20/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15+1,16+1/rA:50nCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;;s11;s12;s3s4s5s11;s6s7s8s12;d1;d2;s1s13;s2s14;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1.2321,-1.866,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;4.6962,-4.866,0;4.3301,-3.5,0;3.3301,-5.2321,0;-.5,-.866,0;.366,-1.366,0;-2.5,.866,0;2.9641,-3.866,0;-1.5,.866,0;2.0981,-3.366,0;-3.5,.866,0;3.8301,-4.366,0;1,0,0;2.0981,-1.366,0;-.5,.866,0;1.2321,-2.866,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;4.4462,-5.299,0;4.9462,-4.433,0;5.1292,-5.116,0;4.7631,-3.75,0;3.8971,-3.25,0;4.5801,-3.067,0;2.8971,-4.9821,0;3.7631,-5.4821,0;3.0801,-5.6651,0;-.75,-1.299,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;-2.5,1.366,0;-2.5,.366,0;3.2141,-3.433,0;2.7141,-4.299,0;-1.5,.366,0;-1.5,1.366,0;2.3481,-2.933,0;1.8481,-3.799,0;

Duplicates DB00202

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00202.sdf

Formula	C₁₄H₃₀N₂O₄
MW	290.4
InChIKey	AXOIZCJOOAYSMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.2654
PSA	52.6
MR	76.7308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.8903
PM7_Total_Energy_ev	-3663.95908
PM7_Electronic_Energy_ev	-25599.95885
PM7_Dipole_Debye	0.12436
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-15.684
PM7_LUMO_Energy_ev	-5.707
PM7_COSMO_Area_square_ang	363.84
PM7_COSMO_Volue_cubic_ang	395.5
PM7_Electron_Affinity_ev	5.707
PM7_Ionization_Energy_ev	15.684
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-10.6955
PM7_Electronigativity_ev	10.6955
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	11.465743234439211
OPENEYE_Name	trimethyl-[2-[4-oxo-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl]ammonium
SMILES	C(=O)(CCC(=O)OCC[N+](C)(C)C)OCC[N+](C)(C)C
Canonical_SMILES	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C
InChI	1/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
InChI_3D	1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,17,18,19,20/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15+1,16+1/rA:50nCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;;s11;s12;s3s4s5s11;s6s7s8s12;d1;d2;s1s13;s2s14;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1.2321,-1.866,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;4.6962,-4.866,0;4.3301,-3.5,0;3.3301,-5.2321,0;-.5,-.866,0;.366,-1.366,0;-2.5,.866,0;2.9641,-3.866,0;-1.5,.866,0;2.0981,-3.366,0;-3.5,.866,0;3.8301,-4.366,0;1,0,0;2.0981,-1.366,0;-.5,.866,0;1.2321,-2.866,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;4.4462,-5.299,0;4.9462,-4.433,0;5.1292,-5.116,0;4.7631,-3.75,0;3.8971,-3.25,0;4.5801,-3.067,0;2.8971,-4.9821,0;3.7631,-5.4821,0;3.0801,-5.6651,0;-.75,-1.299,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;-2.5,1.366,0;-2.5,.366,0;3.2141,-3.433,0;2.7141,-4.299,0;-1.5,.366,0;-1.5,1.366,0;2.3481,-2.933,0;1.8481,-3.799,0;
Duplicates	DB00202
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00202.sdf