CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29669_s0_p0 (8765)

Formula C₁₄H₁₆N₂O₃S₂

MW 324.41

InChIKey NYBZAGXTZXPYND-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP 1.0856

PSA 123.73

MR 93.6278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.29404

PM7_Total_Energy_ev -3546.67542

PM7_Electronic_Energy_ev -24853.8218

PM7_Dipole_Debye 1.92249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 312.7

PM7_COSMO_Volue_cubic_ang 365.29

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.589679012345679

OPENEYE_Name (2~{R},3~{S},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl]-3-methyl-thiazolidine-4-carboxylic acid

SMILES c1ccc(c(c1)C2=NC(CS2)C3N(C(CS3)C(=O)O)C)O

Canonical_SMILES OC(=O)[C@@H]1CS[C@@H](N1C)[C@H]1CSC(=N1)c1ccccc1O

InChI 1/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,10,9,5,12,11,6,7,13,8,15,16,18,17,19,20,21/E:(18,19)/F:14,1,2,3,4,10,9,5,12,11,6,7,13,8,15,16,18,19,17,20,21/rA:37cCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s10;s12;;d7s12;s11s13s14;d8;s6;s8;s7s10;s9s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s18;s19;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;-1.4944,-4.5811,0;-1.1288,-2.6927,0;-.3065,.9519,0;-.3212,-3.2826,0;;.1814,-1.7406,0;1.4396,-3.0038,0;1.0014,0,0;.4888,-2.6939,0;-1.1869,-5.5327,0;2.8023,-.3946,0;-2.4722,-4.3716,0;.5007,1.5426,0;-.8231,-1.7403,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-1.379,-3.1256,0;-1.5859,-2.49,0;-.7634,.7488,0;-.5571,1.3846,0;.013,-3.6544,0;-.4893,-.1031,0;.6706,-1.6374,0;1.5946,-2.5285,0;1.2846,-3.4792,0;1.915,-3.1588,0;3.1744,-.7286,0;-2.8073,-4.7426,0;

Duplicates ChEBI29669_s0_p0;ChEBI67183_p0;ChEBI67185_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p0.sdf

Formula	C₁₄H₁₆N₂O₃S₂
MW	324.41
InChIKey	NYBZAGXTZXPYND-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	1.0856
PSA	123.73
MR	93.6278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.29404
PM7_Total_Energy_ev	-3546.67542
PM7_Electronic_Energy_ev	-24853.8218
PM7_Dipole_Debye	1.92249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	312.7
PM7_COSMO_Volue_cubic_ang	365.29
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.589679012345679
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl]-3-methyl-thiazolidine-4-carboxylic acid
SMILES	c1ccc(c(c1)C2=NC(CS2)C3N(C(CS3)C(=O)O)C)O
Canonical_SMILES	OC(=O)[C@@H]1CS[C@@H](N1C)[C@H]1CSC(=N1)c1ccccc1O
InChI	1/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,10,9,5,12,11,6,7,13,8,15,16,18,17,19,20,21/E:(18,19)/F:14,1,2,3,4,10,9,5,12,11,6,7,13,8,15,16,18,19,17,20,21/rA:37cCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s10;s12;;d7s12;s11s13s14;d8;s6;s8;s7s10;s9s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s18;s19;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;-1.4944,-4.5811,0;-1.1288,-2.6927,0;-.3065,.9519,0;-.3212,-3.2826,0;;.1814,-1.7406,0;1.4396,-3.0038,0;1.0014,0,0;.4888,-2.6939,0;-1.1869,-5.5327,0;2.8023,-.3946,0;-2.4722,-4.3716,0;.5007,1.5426,0;-.8231,-1.7403,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-1.379,-3.1256,0;-1.5859,-2.49,0;-.7634,.7488,0;-.5571,1.3846,0;.013,-3.6544,0;-.4893,-.1031,0;.6706,-1.6374,0;1.5946,-2.5285,0;1.2846,-3.4792,0;1.915,-3.1588,0;3.1744,-.7286,0;-2.8073,-4.7426,0;
Duplicates	ChEBI29669_s0_p0;ChEBI67183_p0;ChEBI67185_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p0.sdf