CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05722_m1_p7 (5551)

Formula C₁₄H₃₆N₄

MW 260.47

InChIKey XFWLTFZLLXVKDY-JPAYQURHNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 54

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 18

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 1.42

logP -3.3838

PSA 66.44

MR 85.1756

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 857.34089

PM7_Total_Energy_ev -2912.1593

PM7_Electronic_Energy_ev -20725.67658

PM7_Dipole_Debye 2.69889

PM7_Point_Group C2

PM7_HOMO_Energy_ev -21.58

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 389.25

PM7_COSMO_Volue_cubic_ang 393.56

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev -10.073

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -4.095

PM7_Electronigativity_ev 4.095

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 1.6647498262682419

OPENEYE_Name ethyl-[3-[[(~{Z})-4-[3-(ethylammonio)propylammonio]but-2-enyl]ammonio]propyl]ammonium

SMILES C(=CC[NH2+]CCC[NH2+]CC)C[NH2+]CCC[NH2+]CC

Canonical_SMILES CC[NH2+]CCC[NH2+]C/C=CC[NH2+]CCC[NH2+]CC

InChI 1/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/p+4/fC14H36N4/h15-18H/q+4

InChI_3D 1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/p+4/b6-5-

AuxInfo 1/1/N:3,4,9,10,1,2,7,8,5,6,13,14,11,12,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:54nCCCCCCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;;;s3;s4;s7;s8;s7;s8;s5s11;s6s12;s9s13;s10s14;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s15;s16;s17;s18;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-1.366,0;-7.5,-.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.433,1.4821,0;-2.5,-.366,0;-2.567,5.4462,0;-6.5,-1.366,0;-.567,1.9821,0;-2.5,-1.366,0;-3.433,4.9462,0;-6.5,-.366,0;

Duplicates DB05722_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p7.sdf

Formula	C₁₄H₃₆N₄
MW	260.47
InChIKey	XFWLTFZLLXVKDY-JPAYQURHNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	54
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	18
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	1.42
logP	-3.3838
PSA	66.44
MR	85.1756
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	857.34089
PM7_Total_Energy_ev	-2912.1593
PM7_Electronic_Energy_ev	-20725.67658
PM7_Dipole_Debye	2.69889
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-21.58
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	389.25
PM7_COSMO_Volue_cubic_ang	393.56
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	-10.073
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-4.095
PM7_Electronigativity_ev	4.095
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	1.6647498262682419
OPENEYE_Name	ethyl-[3-[[(~{Z})-4-[3-(ethylammonio)propylammonio]but-2-enyl]ammonio]propyl]ammonium
SMILES	C(=CC[NH2+]CCC[NH2+]CC)C[NH2+]CCC[NH2+]CC
Canonical_SMILES	CC[NH2+]CCC[NH2+]C/C=CC[NH2+]CCC[NH2+]CC
InChI	1/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/p+4/fC14H36N4/h15-18H/q+4
InChI_3D	1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/p+4/b6-5-
AuxInfo	1/1/N:3,4,9,10,1,2,7,8,5,6,13,14,11,12,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:54nCCCCCCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;;;s3;s4;s7;s8;s7;s8;s5s11;s6s12;s9s13;s10s14;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s15;s16;s17;s18;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-1.366,0;-7.5,-.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.433,1.4821,0;-2.5,-.366,0;-2.567,5.4462,0;-6.5,-1.366,0;-.567,1.9821,0;-2.5,-1.366,0;-3.433,4.9462,0;-6.5,-.366,0;
Duplicates	DB05722_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p7.sdf