CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04769 (5101)

Formula C₁₂H₇N₃O₂S

MW 257.27

InChIKey SQWZFLMPDUSYGV-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

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 2

logP 2.2825

PSA 97.25

MR 72.2257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.27029

PM7_Total_Energy_ev -2893.4011

PM7_Electronic_Energy_ev -17026.61657

PM7_Dipole_Debye 2.58005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -1.906

PM7_COSMO_Area_square_ang 256.16

PM7_COSMO_Volue_cubic_ang 273.08

PM7_Electron_Affinity_ev 1.906

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.708

PM7_Electronigativity_ev 5.708

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 4.284753287743293

OPENEYE_Name (5~{Z})-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione

SMILES c1cc2c(cc1C=C3C(=O)NC(=O)S3)nccn2

Canonical_SMILES O=C1NC(=O)/C(=C/c2ccc3c(c2)nccn3)/S1

InChI 1/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/f/h15H

InChI_3D 1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-

AuxInfo 1/1/N:1,2,4,5,3,12,6,7,8,9,10,11,13,14,15,16,17,18/F:m/rA:25nCCCCCCCCCCCCNNNOOSHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;;s9;;s6w9;s4d7;s5d8;s10s11;d10;d11;s9s11;s1;s2;s3;s4;s5;s12;s15;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8639,-2.5069,0;-1.6739,-3.0934,0;-.3618,-4.0467,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.3634,-4.0455,0;-2.6248,-2.7841,0;.2257,-4.8559,0;-.0521,-3.0912,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-1.6574,-4.45,0;

Duplicates DB04769

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04769.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04769.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04769.sdf

Formula	C₁₂H₇N₃O₂S
MW	257.27
InChIKey	SQWZFLMPDUSYGV-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
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	2
logP	2.2825
PSA	97.25
MR	72.2257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.27029
PM7_Total_Energy_ev	-2893.4011
PM7_Electronic_Energy_ev	-17026.61657
PM7_Dipole_Debye	2.58005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-1.906
PM7_COSMO_Area_square_ang	256.16
PM7_COSMO_Volue_cubic_ang	273.08
PM7_Electron_Affinity_ev	1.906
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.708
PM7_Electronigativity_ev	5.708
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	4.284753287743293
OPENEYE_Name	(5~{Z})-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione
SMILES	c1cc2c(cc1C=C3C(=O)NC(=O)S3)nccn2
Canonical_SMILES	O=C1NC(=O)/C(=C/c2ccc3c(c2)nccn3)/S1
InChI	1/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/f/h15H
InChI_3D	1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-
AuxInfo	1/1/N:1,2,4,5,3,12,6,7,8,9,10,11,13,14,15,16,17,18/F:m/rA:25nCCCCCCCCCCCCNNNOOSHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;;s9;;s6w9;s4d7;s5d8;s10s11;d10;d11;s9s11;s1;s2;s3;s4;s5;s12;s15;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8639,-2.5069,0;-1.6739,-3.0934,0;-.3618,-4.0467,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.3634,-4.0455,0;-2.6248,-2.7841,0;.2257,-4.8559,0;-.0521,-3.0912,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-1.6574,-4.45,0;
Duplicates	DB04769
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04769.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04769.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04769.sdf