CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06258_s0_p7 (5758)

Formula C₁₄H₂₁ClN₃O₂

MW 298.79

InChIKey NMOVJBAGBXIKCG-MRAMAJOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.9975

PSA 59.15

MR 84.0465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.65815

PM7_Total_Energy_ev -3411.06166

PM7_Electronic_Energy_ev -25789.08942

PM7_Dipole_Debye 9.91925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.011

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 297.12

PM7_COSMO_Volue_cubic_ang 365.88

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 13.011

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -8.5795

PM7_Electronigativity_ev 8.5795

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 8.305068289518221

OPENEYE_Name (3~{Z})-~{N}-[(2~{S})-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]pyridine-3-carboximidoyl chloride

SMILES c1cc(cnc1)C(=NOCC(C[NH+]2CCCCC2)O)Cl

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

InChI 1/C14H20ClN3O2/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/p+1/fC14H21ClN3O2/h18H/q+1

InChI_3D 1S/C14H20ClN3O2/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/p+1/b17-14-/t13-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,20,15,16,17,18,19/E:(2,3)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;w6;s10s11s12;s14;s13s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;9.5606,2.0069,0;8.9174,1.2412,0;9.2245,2.9488,0;7.928,1.4191,0;8.2352,3.1267,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;2.5995,.495,0;7.5819,2.3628,0;5.6971,.1245,0;3.4648,-.0063,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9947,2.255,0;9.881,1.6231,0;9.35,.9905,0;8.7452,.7717,0;9.2267,3.4488,0;9.7173,3.0329,0;7.9273,.9191,0;7.4357,1.332,0;7.804,3.3799,0;8.4087,3.5956,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;6.1971,.1237,0;7.2626,2.7475,0;

Duplicates DB06258_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p7.sdf

Formula	C₁₄H₂₁ClN₃O₂
MW	298.79
InChIKey	NMOVJBAGBXIKCG-MRAMAJOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.9975
PSA	59.15
MR	84.0465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.65815
PM7_Total_Energy_ev	-3411.06166
PM7_Electronic_Energy_ev	-25789.08942
PM7_Dipole_Debye	9.91925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.011
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	297.12
PM7_COSMO_Volue_cubic_ang	365.88
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	13.011
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-8.5795
PM7_Electronigativity_ev	8.5795
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	8.305068289518221
OPENEYE_Name	(3~{Z})-~{N}-[(2~{S})-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]pyridine-3-carboximidoyl chloride
SMILES	c1cc(cnc1)C(=NOCC(C[NH+]2CCCCC2)O)Cl
Canonical_SMILES	O[C@@H](C[NH+]1CCCCC1)CO/N=C(/c1cccnc1)Cl
InChI	1/C14H20ClN3O2/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/p+1/fC14H21ClN3O2/h18H/q+1
InChI_3D	1S/C14H20ClN3O2/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/p+1/b17-14-/t13-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,20,15,16,17,18,19/E:(2,3)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;w6;s10s11s12;s14;s13s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;9.5606,2.0069,0;8.9174,1.2412,0;9.2245,2.9488,0;7.928,1.4191,0;8.2352,3.1267,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;2.5995,.495,0;7.5819,2.3628,0;5.6971,.1245,0;3.4648,-.0063,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9947,2.255,0;9.881,1.6231,0;9.35,.9905,0;8.7452,.7717,0;9.2267,3.4488,0;9.7173,3.0329,0;7.9273,.9191,0;7.4357,1.332,0;7.804,3.3799,0;8.4087,3.5956,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;6.1971,.1237,0;7.2626,2.7475,0;
Duplicates	DB06258_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p7.sdf