CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16995_s0_p0_t1 (13256)

Formula C₁₄H₂₄N₄O₂

MW 280.37

InChIKey MVLOQULXIYSERZ-YYIYEENBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.6319

PSA 96.66

MR 82.9206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.31572

PM7_Total_Energy_ev -3362.24959

PM7_Electronic_Energy_ev -23916.11794

PM7_Dipole_Debye 6.8326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.916

PM7_LUMO_Energy_ev -7.234

PM7_COSMO_Area_square_ang 330.11

PM7_COSMO_Volue_cubic_ang 352

PM7_Electron_Affinity_ev 7.234

PM7_Ionization_Energy_ev 15.916

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -11.575

PM7_Electronigativity_ev 11.575

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 15.432000115180834

OPENEYE_Name (~{Z})-[amino(3-pyridyl)methylene]-[(2~{R})-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]ammonium

SMILES c1cc(cnc1)C(=[NH+]OCC(C[NH+]2CCCCC2)O)N

Canonical_SMILES O[C@H](C[NH+]1CCCCC1)CO/[NH]=C(/c1cccnc1)N

InChI 1/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/p+2/fC14H24N4O2/h17-18H,15H2/q+2

InChI_3D 1S/C14H23N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,17,19H,1-3,7-8,10-11,15H2/p+1/b17-14-/t13-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,16,15,17,18,19,20/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;s6;w6;s10s11s12;s14;s13s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.2685,4.2523,0;7.2833,4.081,0;8.914,3.4884,0;6.94,3.1362,0;8.5706,2.5437,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;7.5819,2.3628,0;4.6996,1.858,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.7012,4.5029,0;8.0977,4.7222,0;7.284,4.581,0;6.7909,4.168,0;9.3473,3.2391,0;9.2344,3.8722,0;6.5073,3.3868,0;6.6173,2.7543,0;8.5729,2.0437,0;9.0633,2.4581,0;6.3145,1.0566,0;5.8157,1.9233,0;4.0822,.9259,0;4.581,.0591,0;5.4477,.5578,0;1.298,-1.2531,0;2.164,-1.2544,0;2.6003,.995,0;7.7541,1.8933,0;4.9502,2.2906,0;

Duplicates DB16995_s0_p0_t1;DB16995_s0_p7_t0;DB16995_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t1.sdf

Formula	C₁₄H₂₄N₄O₂
MW	280.37
InChIKey	MVLOQULXIYSERZ-YYIYEENBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.6319
PSA	96.66
MR	82.9206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.31572
PM7_Total_Energy_ev	-3362.24959
PM7_Electronic_Energy_ev	-23916.11794
PM7_Dipole_Debye	6.8326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.916
PM7_LUMO_Energy_ev	-7.234
PM7_COSMO_Area_square_ang	330.11
PM7_COSMO_Volue_cubic_ang	352
PM7_Electron_Affinity_ev	7.234
PM7_Ionization_Energy_ev	15.916
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-11.575
PM7_Electronigativity_ev	11.575
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	15.432000115180834
OPENEYE_Name	(~{Z})-[amino(3-pyridyl)methylene]-[(2~{R})-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]ammonium
SMILES	c1cc(cnc1)C(=[NH+]OCC(C[NH+]2CCCCC2)O)N
Canonical_SMILES	O[C@H](C[NH+]1CCCCC1)CO/[NH]=C(/c1cccnc1)N
InChI	1/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/p+2/fC14H24N4O2/h17-18H,15H2/q+2
InChI_3D	1S/C14H23N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,17,19H,1-3,7-8,10-11,15H2/p+1/b17-14-/t13-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,16,15,17,18,19,20/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;s6;w6;s10s11s12;s14;s13s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.2685,4.2523,0;7.2833,4.081,0;8.914,3.4884,0;6.94,3.1362,0;8.5706,2.5437,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;7.5819,2.3628,0;4.6996,1.858,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.7012,4.5029,0;8.0977,4.7222,0;7.284,4.581,0;6.7909,4.168,0;9.3473,3.2391,0;9.2344,3.8722,0;6.5073,3.3868,0;6.6173,2.7543,0;8.5729,2.0437,0;9.0633,2.4581,0;6.3145,1.0566,0;5.8157,1.9233,0;4.0822,.9259,0;4.581,.0591,0;5.4477,.5578,0;1.298,-1.2531,0;2.164,-1.2544,0;2.6003,.995,0;7.7541,1.8933,0;4.9502,2.2906,0;
Duplicates	DB16995_s0_p0_t1;DB16995_s0_p7_t0;DB16995_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t1.sdf