CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05025_p0_t1 (5322)

Formula C₁₄H₂₁ClN₃O₃

MW 314.79

InChIKey SGEIEGAXKLMUIZ-WTIVHGDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 2.031

PSA 71.72

MR 87.4135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.30455

PM7_Total_Energy_ev -3704.49506

PM7_Electronic_Energy_ev -25900.70729

PM7_Dipole_Debye 17.78201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -3.703

PM7_COSMO_Area_square_ang 336.28

PM7_COSMO_Volue_cubic_ang 372.01

PM7_Electron_Affinity_ev 3.703

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -7.3915

PM7_Electronigativity_ev 7.3915

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 7.406028500745561

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

SMILES c1cc(cn(=O)c1)C(=NOCC(C[NH+]2CCCCC2)O)Cl

Canonical_SMILES O[C@H](C[NH+]1CCCCC1)CO/N=C(/c1cccn(=O)c1)Cl

InChI 1/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/p+1/fC14H21ClN3O3/h17H/q+1

InChI_3D 1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/p+1/b16-14-/t13-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,10,11,4,3,12,13,5,14,6,21,15,17,16,19,18,20/E:(2,3)(6,7)/F:m/E:m/CRV:18.5/rA:42cCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s5;;s7;s7;s8;s9;;;s12s13;w6;s3d4;s10s11s12;d16;s14;s13s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s19;/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;2.5995,.495,0;0,2.0104,0;7.5819,2.3628,0;0,3.0104,0;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;7.2626,2.7475,0;6.1971,.1237,0;

Duplicates DB05025_p0_t1;DB05025_p7_t0;DB05025_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t1.sdf

Formula	C₁₄H₂₁ClN₃O₃
MW	314.79
InChIKey	SGEIEGAXKLMUIZ-WTIVHGDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	2.031
PSA	71.72
MR	87.4135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.30455
PM7_Total_Energy_ev	-3704.49506
PM7_Electronic_Energy_ev	-25900.70729
PM7_Dipole_Debye	17.78201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-3.703
PM7_COSMO_Area_square_ang	336.28
PM7_COSMO_Volue_cubic_ang	372.01
PM7_Electron_Affinity_ev	3.703
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-7.3915
PM7_Electronigativity_ev	7.3915
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	7.406028500745561
OPENEYE_Name	(3~{Z})-~{N}-[(2~{R})-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]-1-oxo-pyridine-3-carboximidoyl chloride
SMILES	c1cc(cn(=O)c1)C(=NOCC(C[NH+]2CCCCC2)O)Cl
Canonical_SMILES	O[C@H](C[NH+]1CCCCC1)CO/N=C(/c1cccn(=O)c1)Cl
InChI	1/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/p+1/fC14H21ClN3O3/h17H/q+1
InChI_3D	1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/p+1/b16-14-/t13-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,10,11,4,3,12,13,5,14,6,21,15,17,16,19,18,20/E:(2,3)(6,7)/F:m/E:m/CRV:18.5/rA:42cCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s5;;s7;s7;s8;s9;;;s12s13;w6;s3d4;s10s11s12;d16;s14;s13s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s19;/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;2.5995,.495,0;0,2.0104,0;7.5819,2.3628,0;0,3.0104,0;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;7.2626,2.7475,0;6.1971,.1237,0;
Duplicates	DB05025_p0_t1;DB05025_p7_t0;DB05025_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t1.sdf