CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11464 (9213)

Formula C₁₄H₁₂N₄O₂S

MW 300.33

InChIKey NHZLNPMOSADWGC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.7478

PSA 106.35

MR 81.0561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.97265

PM7_Total_Energy_ev -3392.37164

PM7_Electronic_Energy_ev -23620.37496

PM7_Dipole_Debye 6.21309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 288.41

PM7_COSMO_Volue_cubic_ang 333.37

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 3.7167356006582555

OPENEYE_Name 4-amino-~{N}-quinoxalin-2-yl-benzenesulfonamide

SMILES c1ccc2c(c1)ncc(n2)NS(=O)(=O)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2

InChI 1/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)/f/h18H

InChI_3D 1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,13,10,11,14,17,15,16,18,19,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9s10;s11d14;s12;s14;;;s13s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;5.2079,-5.0166,0;3.4729,-5.0164,0;5.208,-4.0114,0;3.473,-4.0112,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3403,-5.514,0;4.3405,-3.5036,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3402,-6.514,0;4.3408,-1.5036,0;5.3407,-2.5037,0;3.3407,-2.5035,0;4.3407,-2.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.6405,-5.2673,0;3.0402,-5.267,0;5.6418,-3.7627,0;3.0393,-3.7624,0;3.9064,.2523,0;3.9071,-6.764,0;4.7732,-6.7641,0;4.7738,-1.2537,0;

Duplicates DB11464

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11464.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11464.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11464.sdf

Formula	C₁₄H₁₂N₄O₂S
MW	300.33
InChIKey	NHZLNPMOSADWGC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.7478
PSA	106.35
MR	81.0561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.97265
PM7_Total_Energy_ev	-3392.37164
PM7_Electronic_Energy_ev	-23620.37496
PM7_Dipole_Debye	6.21309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	288.41
PM7_COSMO_Volue_cubic_ang	333.37
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	3.7167356006582555
OPENEYE_Name	4-amino-~{N}-quinoxalin-2-yl-benzenesulfonamide
SMILES	c1ccc2c(c1)ncc(n2)NS(=O)(=O)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2
InChI	1/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)/f/h18H
InChI_3D	1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,13,10,11,14,17,15,16,18,19,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9s10;s11d14;s12;s14;;;s13s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;5.2079,-5.0166,0;3.4729,-5.0164,0;5.208,-4.0114,0;3.473,-4.0112,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3403,-5.514,0;4.3405,-3.5036,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3402,-6.514,0;4.3408,-1.5036,0;5.3407,-2.5037,0;3.3407,-2.5035,0;4.3407,-2.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.6405,-5.2673,0;3.0402,-5.267,0;5.6418,-3.7627,0;3.0393,-3.7624,0;3.9064,.2523,0;3.9071,-6.764,0;4.7732,-6.7641,0;4.7738,-1.2537,0;
Duplicates	DB11464
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11464.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11464.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11464.sdf