CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03391_p7_t0 (3678)

Formula C₁₆H₂₀N₃O₄S

MW 350.41

InChIKey NRAOUAPLRQEFMH-QMTRGHTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP -0.1685

PSA 148.26

MR 95.4936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.56509

PM7_Total_Energy_ev -4143.39322

PM7_Electronic_Energy_ev -32272.75826

PM7_Dipole_Debye 7.9313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.153

PM7_LUMO_Energy_ev -5.575

PM7_COSMO_Area_square_ang 341.21

PM7_COSMO_Volue_cubic_ang 403.61

PM7_Electron_Affinity_ev 5.575

PM7_Ionization_Energy_ev 12.153

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -8.864

PM7_Electronigativity_ev 8.864

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 11.94443539069626

OPENEYE_Name 2-[(4~{Z})-2-[(1~{S})-1-azaniumyl-3-methylsulfanyl-propyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate

SMILES c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(CCSC)[NH3+])CC(=O)[O-])O

Canonical_SMILES CSCC[C@@H](c1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)[NH3+]

InChI 1/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/p+1/fC16H20N3O4S/h17-18H/q+1

InChI_3D 1S/C16H20N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,18,20H,6-7,9,17H2,1H3,(H,21,22)/p+1/b13-8-/t12-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,14,15,10,13,5,6,16,7,11,9,8,19,17,18,22,21,23,20,24/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+NN+OOOO-SHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;;s11;;s14;s9s14;s7d9;s8s9s13;s16;d8;d11;s6;s11;s12s15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s22;s17;s19;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;.4976,3.5426,0;3.4956,-2.5462,0;.4992,2.5426,0;2.5723,.3082,0;2.8801,-.6433,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;3.1878,-1.5947,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;3.9713,-2.3923,0;3.0199,-2.7001,0;3.6495,-3.0219,0;.9992,2.5434,0;-.0008,2.5418,0;3.0481,.4621,0;2.0966,.1543,0;2.4043,-.7972,0;3.3558,-.4894,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;1.2948,-.4048,0;3.6918,1.7213,0;

Duplicates DB03391_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p7_t0.sdf

Formula	C₁₆H₂₀N₃O₄S
MW	350.41
InChIKey	NRAOUAPLRQEFMH-QMTRGHTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	-0.1685
PSA	148.26
MR	95.4936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.56509
PM7_Total_Energy_ev	-4143.39322
PM7_Electronic_Energy_ev	-32272.75826
PM7_Dipole_Debye	7.9313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.153
PM7_LUMO_Energy_ev	-5.575
PM7_COSMO_Area_square_ang	341.21
PM7_COSMO_Volue_cubic_ang	403.61
PM7_Electron_Affinity_ev	5.575
PM7_Ionization_Energy_ev	12.153
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-8.864
PM7_Electronigativity_ev	8.864
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	11.94443539069626
OPENEYE_Name	2-[(4~{Z})-2-[(1~{S})-1-azaniumyl-3-methylsulfanyl-propyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(CCSC)[NH3+])CC(=O)[O-])O
Canonical_SMILES	CSCC[C@@H](c1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)[NH3+]
InChI	1/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/p+1/fC16H20N3O4S/h17-18H/q+1
InChI_3D	1S/C16H20N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,18,20H,6-7,9,17H2,1H3,(H,21,22)/p+1/b13-8-/t12-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,14,15,10,13,5,6,16,7,11,9,8,19,17,18,22,21,23,20,24/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+NN+OOOO-SHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;;s11;;s14;s9s14;s7d9;s8s9s13;s16;d8;d11;s6;s11;s12s15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s22;s17;s19;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;.4976,3.5426,0;3.4956,-2.5462,0;.4992,2.5426,0;2.5723,.3082,0;2.8801,-.6433,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;3.1878,-1.5947,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;3.9713,-2.3923,0;3.0199,-2.7001,0;3.6495,-3.0219,0;.9992,2.5434,0;-.0008,2.5418,0;3.0481,.4621,0;2.0966,.1543,0;2.4043,-.7972,0;3.3558,-.4894,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;1.2948,-.4048,0;3.6918,1.7213,0;
Duplicates	DB03391_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p7_t0.sdf