CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03391_p0_t1 (3677)

Formula C₁₆H₁₉N₃O₄S

MW 349.4

InChIKey DYFOBJFMZKOBQW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

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 0.94

logP -1.1014

PSA 148.26

MR 95.6746

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.00239

PM7_Total_Energy_ev -4136.54142

PM7_Electronic_Energy_ev -31582.03936

PM7_Dipole_Debye 8.85871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 336.49

PM7_COSMO_Volue_cubic_ang 406.29

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.5398951206576506

OPENEYE_Name 2-[(2~{Z},4~{Z})-2-(1-azaniumyl-3-methylsulfanyl-propylidene)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate

SMILES c1cc(ccc1C=c2c(=O)n(c(=C(CCSC)[NH3+])[nH]2)CC(=O)[O-])O

Canonical_SMILES CSCC/C(=c/1[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/h2-5,8,18,20H,6-7,9,17H2,1H3,(H,21,22)/f/h17H

InChI_3D 1S/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/h2-5,8,18,20H,6-7,9,17H2,1H3,(H,21,22)/p+1/b13-8-,15-12-

AuxInfo 1/1/N:13,1,2,3,4,14,16,10,15,5,6,11,7,12,9,8,19,17,18,23,20,22,21,24/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;;s11;s12;s14;s7s9;s8s9s15;s11;s12;d8;d12;s6;s13s16;s1;s2;s3;s4;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s23;/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;2.2646,1.2597,0;.4976,3.5426,0;5.2336,-1.4208,0;3.0068,.5895,0;.4992,2.5426,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;4.4913,-.7507,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;4.8985,-1.7919,0;5.5686,-1.0497,0;5.6047,-1.7559,0;2.6718,.2184,0;3.3419,.9607,0;.9992,2.5434,0;-.0008,2.5418,0;3.414,-.4517,0;4.0841,.2905,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;

Duplicates DB03391_p0_t1;DB03391_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p0_t1.sdf

Formula	C₁₆H₁₉N₃O₄S
MW	349.4
InChIKey	DYFOBJFMZKOBQW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
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	0.94
logP	-1.1014
PSA	148.26
MR	95.6746
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.00239
PM7_Total_Energy_ev	-4136.54142
PM7_Electronic_Energy_ev	-31582.03936
PM7_Dipole_Debye	8.85871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	336.49
PM7_COSMO_Volue_cubic_ang	406.29
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.5398951206576506
OPENEYE_Name	2-[(2~{Z},4~{Z})-2-(1-azaniumyl-3-methylsulfanyl-propylidene)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate
SMILES	c1cc(ccc1C=c2c(=O)n(c(=C(CCSC)[NH3+])[nH]2)CC(=O)[O-])O
Canonical_SMILES	CSCC/C(=c/1[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/h2-5,8,18,20H,6-7,9,17H2,1H3,(H,21,22)/f/h17H
InChI_3D	1S/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/h2-5,8,18,20H,6-7,9,17H2,1H3,(H,21,22)/p+1/b13-8-,15-12-
AuxInfo	1/1/N:13,1,2,3,4,14,16,10,15,5,6,11,7,12,9,8,19,17,18,23,20,22,21,24/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;;s11;s12;s14;s7s9;s8s9s15;s11;s12;d8;d12;s6;s13s16;s1;s2;s3;s4;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s23;/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;2.2646,1.2597,0;.4976,3.5426,0;5.2336,-1.4208,0;3.0068,.5895,0;.4992,2.5426,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;4.4913,-.7507,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;4.8985,-1.7919,0;5.5686,-1.0497,0;5.6047,-1.7559,0;2.6718,.2184,0;3.3419,.9607,0;.9992,2.5434,0;-.0008,2.5418,0;3.414,-.4517,0;4.0841,.2905,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;
Duplicates	DB03391_p0_t1;DB03391_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03391_p0_t1.sdf