CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11962 (9685)

Formula C₁₈H₁₁N₃O₂S

MW 333.36

InChIKey QDITZBLZQQZVEE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.9495

PSA 97.25

MR 97.6617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.71707

PM7_Total_Energy_ev -3684.42124

PM7_Electronic_Energy_ev -26228.07264

PM7_Dipole_Debye 2.84087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -1.701

PM7_COSMO_Area_square_ang 325.45

PM7_COSMO_Volue_cubic_ang 370.37

PM7_Electron_Affinity_ev 1.701

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.533

PM7_Electronigativity_ev 5.533

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.9945314457202503

OPENEYE_Name (5~{Z})-5-[[4-(4-pyridyl)-6-quinolyl]methylene]thiazolidine-2,4-dione

SMILES c1cc2c(cc1C=C3C(=O)NC(=O)S3)c(ccn2)c4ccncc4

Canonical_SMILES O=C1NC(=O)/C(=C/c2ccc3c(c2)c(ccn3)c2ccncc2)/S1

InChI 1/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,6,18,13,11,12,10,14,15,16,17,19,20,21,22,23,24/E:(3,4)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s3d4;s5d10s11;s1d6;s2s10;;s15;;s13w15;s7d8;s9d14;s16s17;d16;d17;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;/rC:0,1.0089,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;3.4805,-.0073,0;.8707,-.4993,0;3.4533,-3.7628,0;1.7183,-3.7531,0;3.4848,1.0014,0;1.7371,0,0;2.5941,-2.2553,0;2.6039,-.5053,0;;1.7414,1.0089,0;-.8638,-1.5013,0;-1.6738,-2.0878,0;-.3617,-3.0411,0;-.8653,-.5013,0;2.5829,-4.2656,0;2.6125,1.5125,0;-1.3633,-3.0398,0;-2.6248,-1.7785,0;.2259,-3.8502,0;-.052,-2.0855,0;-.4338,1.2576,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;3.9121,-.2597,0;.8712,-.9993,0;3.8856,-4.0139,0;1.2832,-3.9994,0;3.9191,1.2491,0;-1.2987,-.2519,0;-1.6572,-3.4443,0;

Duplicates DB11962

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11962.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11962.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11962.sdf

Formula	C₁₈H₁₁N₃O₂S
MW	333.36
InChIKey	QDITZBLZQQZVEE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.9495
PSA	97.25
MR	97.6617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.71707
PM7_Total_Energy_ev	-3684.42124
PM7_Electronic_Energy_ev	-26228.07264
PM7_Dipole_Debye	2.84087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-1.701
PM7_COSMO_Area_square_ang	325.45
PM7_COSMO_Volue_cubic_ang	370.37
PM7_Electron_Affinity_ev	1.701
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.533
PM7_Electronigativity_ev	5.533
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.9945314457202503
OPENEYE_Name	(5~{Z})-5-[[4-(4-pyridyl)-6-quinolyl]methylene]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1C=C3C(=O)NC(=O)S3)c(ccn2)c4ccncc4
Canonical_SMILES	O=C1NC(=O)/C(=C/c2ccc3c(c2)c(ccn3)c2ccncc2)/S1
InChI	1/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,6,18,13,11,12,10,14,15,16,17,19,20,21,22,23,24/E:(3,4)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s3d4;s5d10s11;s1d6;s2s10;;s15;;s13w15;s7d8;s9d14;s16s17;d16;d17;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;/rC:0,1.0089,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;3.4805,-.0073,0;.8707,-.4993,0;3.4533,-3.7628,0;1.7183,-3.7531,0;3.4848,1.0014,0;1.7371,0,0;2.5941,-2.2553,0;2.6039,-.5053,0;;1.7414,1.0089,0;-.8638,-1.5013,0;-1.6738,-2.0878,0;-.3617,-3.0411,0;-.8653,-.5013,0;2.5829,-4.2656,0;2.6125,1.5125,0;-1.3633,-3.0398,0;-2.6248,-1.7785,0;.2259,-3.8502,0;-.052,-2.0855,0;-.4338,1.2576,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;3.9121,-.2597,0;.8712,-.9993,0;3.8856,-4.0139,0;1.2832,-3.9994,0;3.9191,1.2491,0;-1.2987,-.2519,0;-1.6572,-3.4443,0;
Duplicates	DB11962
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11962.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11962.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11962.sdf