CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12129 (9871)

Formula C₁₉H₁₄N₂O₂S

MW 334.39

InChIKey PMJIHLSCWIDGMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.2622

PSA 72.24

MR 97.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.76005

PM7_Total_Energy_ev -3661.70694

PM7_Electronic_Energy_ev -27703.96093

PM7_Dipole_Debye 1.65194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 327.29

PM7_COSMO_Volue_cubic_ang 379.56

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 3.5488388088172953

OPENEYE_Name 4-benzyl-2-(1-naphthyl)-1,2,4-thiadiazolidine-3,5-dione

SMILES c1ccc(cc1)Cn2c(=O)n(sc2=O)c3cccc4c3cccc4

Canonical_SMILES O=c1sn(c(=O)n1Cc1ccccc1)c1cccc2c1cccc2

InChI 1/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2

InChI_3D 1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2

AuxInfo 1/0/N:1,4,5,2,3,6,10,11,7,9,8,12,19,15,13,14,16,17,18,21,20,22,23,24/E:(2,3)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;s15;s16s17;s17s18s19;d17;d18;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;/rC:-3.363,-3.2414,0;1.8941,4.2015,0;.938,3.8895,0;-3.7712,-2.3285,0;-2.3689,-3.3501,0;2.97,.8975,0;2.6366,3.5309,0;.7245,2.9069,0;3.1762,1.881,0;-3.1793,-1.516,0;-1.777,-2.5377,0;2.0135,.5867,0;2.433,2.5501,0;1.4765,2.2394,0;-2.1792,-1.6165,0;1.2633,1.2595,0;;-1.308,.9518,0;-1.5903,-.8082,0;.3118,.9518,0;-1.0015,0,0;.5868,-.8097,0;-2.2592,1.2604,0;-.5007,1.5426,0;-3.6574,-3.6455,0;1.9981,4.6906,0;.567,4.2247,0;-4.2685,-2.2763,0;-2.1668,-3.8074,0;3.342,.5634,0;3.1119,3.6861,0;.2492,2.7518,0;3.6515,2.0361,0;-3.3834,-1.0596,0;-1.28,-2.592,0;1.91,.0976,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;

Duplicates DB12129

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12129.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12129.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12129.sdf

Formula	C₁₉H₁₄N₂O₂S
MW	334.39
InChIKey	PMJIHLSCWIDGMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.2622
PSA	72.24
MR	97.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.76005
PM7_Total_Energy_ev	-3661.70694
PM7_Electronic_Energy_ev	-27703.96093
PM7_Dipole_Debye	1.65194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	327.29
PM7_COSMO_Volue_cubic_ang	379.56
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	3.5488388088172953
OPENEYE_Name	4-benzyl-2-(1-naphthyl)-1,2,4-thiadiazolidine-3,5-dione
SMILES	c1ccc(cc1)Cn2c(=O)n(sc2=O)c3cccc4c3cccc4
Canonical_SMILES	O=c1sn(c(=O)n1Cc1ccccc1)c1cccc2c1cccc2
InChI	1/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
InChI_3D	1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
AuxInfo	1/0/N:1,4,5,2,3,6,10,11,7,9,8,12,19,15,13,14,16,17,18,21,20,22,23,24/E:(2,3)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;s15;s16s17;s17s18s19;d17;d18;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;/rC:-3.363,-3.2414,0;1.8941,4.2015,0;.938,3.8895,0;-3.7712,-2.3285,0;-2.3689,-3.3501,0;2.97,.8975,0;2.6366,3.5309,0;.7245,2.9069,0;3.1762,1.881,0;-3.1793,-1.516,0;-1.777,-2.5377,0;2.0135,.5867,0;2.433,2.5501,0;1.4765,2.2394,0;-2.1792,-1.6165,0;1.2633,1.2595,0;;-1.308,.9518,0;-1.5903,-.8082,0;.3118,.9518,0;-1.0015,0,0;.5868,-.8097,0;-2.2592,1.2604,0;-.5007,1.5426,0;-3.6574,-3.6455,0;1.9981,4.6906,0;.567,4.2247,0;-4.2685,-2.2763,0;-2.1668,-3.8074,0;3.342,.5634,0;3.1119,3.6861,0;.2492,2.7518,0;3.6515,2.0361,0;-3.3834,-1.0596,0;-1.28,-2.592,0;1.91,.0976,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;
Duplicates	DB12129
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12129.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12129.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12129.sdf