CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08561 (8173)

Formula C₂₁H₁₆N₂O₄S

MW 392.43

InChIKey PLBINCOCFGQAJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.928

PSA 98.02

MR 107.32

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.92988

PM7_Total_Energy_ev -4525.15186

PM7_Electronic_Energy_ev -34541.62532

PM7_Dipole_Debye 3.49808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 393.39

PM7_COSMO_Volue_cubic_ang 440.84

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 3.4524277251184836

OPENEYE_Name benzyl 6-benzyl-5,7-dioxo-thiazolo[3,2-c]pyrimidine-2-carboxylate

SMILES c1ccc(cc1)Cn2c(=O)cc3n(c2=O)cc(s3)C(=O)OCc4ccccc4

Canonical_SMILES O=C(c1cn2c(s1)cc(=O)n(c2=O)Cc1ccccc1)OCc1ccccc1

InChI 1/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2

InChI_3D 1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,20,14,21,11,12,15,17,16,19,18,23,22,24,26,25,27,28/E:(3,4)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;d13;s13;;s15;s11;s12;s14s16s18;s17s18s20;d17;d18;d19;s19s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s21;s21;/rC:-3.4702,-2.0102,0;8.7962,1.3686,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;8.2987,.5011,0;8.2986,2.2361,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;7.2935,.5011,0;7.2934,2.2361,0;-1.7306,-1.0025,0;6.7858,1.3685,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;4.2858,.5024,0;-.8653,-.5013,0;5.7858,1.3685,0;1.736,-.0012,0;;-.8675,1.5032,0;.8675,-1.4978,0;4.7859,-.3636,0;4.7858,1.3684,0;2.6938,1.3169,0;-3.9029,-2.2608,0;9.2962,1.3687,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;8.5494,.0685,0;8.5492,2.6688,0;-2.607,-.0063,0;-1.3024,-2.2583,0;7.0448,.0673,0;7.0447,2.6698,0;.868,2.0138,0;2.8483,-.788,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.7858,.8685,0;5.7857,1.8685,0;

Duplicates DB08561

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08561.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08561.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08561.sdf

Formula	C₂₁H₁₆N₂O₄S
MW	392.43
InChIKey	PLBINCOCFGQAJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.928
PSA	98.02
MR	107.32
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.92988
PM7_Total_Energy_ev	-4525.15186
PM7_Electronic_Energy_ev	-34541.62532
PM7_Dipole_Debye	3.49808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	393.39
PM7_COSMO_Volue_cubic_ang	440.84
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	3.4524277251184836
OPENEYE_Name	benzyl 6-benzyl-5,7-dioxo-thiazolo[3,2-c]pyrimidine-2-carboxylate
SMILES	c1ccc(cc1)Cn2c(=O)cc3n(c2=O)cc(s3)C(=O)OCc4ccccc4
Canonical_SMILES	O=C(c1cn2c(s1)cc(=O)n(c2=O)Cc1ccccc1)OCc1ccccc1
InChI	1/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
InChI_3D	1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,20,14,21,11,12,15,17,16,19,18,23,22,24,26,25,27,28/E:(3,4)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;d13;s13;;s15;s11;s12;s14s16s18;s17s18s20;d17;d18;d19;s19s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s21;s21;/rC:-3.4702,-2.0102,0;8.7962,1.3686,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;8.2987,.5011,0;8.2986,2.2361,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;7.2935,.5011,0;7.2934,2.2361,0;-1.7306,-1.0025,0;6.7858,1.3685,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;4.2858,.5024,0;-.8653,-.5013,0;5.7858,1.3685,0;1.736,-.0012,0;;-.8675,1.5032,0;.8675,-1.4978,0;4.7859,-.3636,0;4.7858,1.3684,0;2.6938,1.3169,0;-3.9029,-2.2608,0;9.2962,1.3687,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;8.5494,.0685,0;8.5492,2.6688,0;-2.607,-.0063,0;-1.3024,-2.2583,0;7.0448,.0673,0;7.0447,2.6698,0;.868,2.0138,0;2.8483,-.788,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.7858,.8685,0;5.7857,1.8685,0;
Duplicates	DB08561
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08561.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08561.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08561.sdf