CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00554 (594)

Formula C₁₅H₁₃N₃O₄S

MW 331.35

InChIKey QYSPLQLAKJAUJT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.6727

PSA 107.98

MR 87.5245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.11128

PM7_Total_Energy_ev -3933.65408

PM7_Electronic_Energy_ev -28241.10311

PM7_Dipole_Debye 5.00864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 309.76

PM7_COSMO_Volue_cubic_ang 349.87

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.431

PM7_Electronigativity_ev 5.431

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.729863555892767

OPENEYE_Name (2~{S})-4-hydroxy-2-methyl-1,1-dioxo-~{N}-(2-pyridyl)-1$l^{6},2-benzothiazine-3-carboxamide

SMILES c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3ccccn3)O

Canonical_SMILES O=C(C1=C(O)c2ccccc2S(=O)(=O)N1C)Nc1ccccn1

InChI 1/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/f/h17H

InChI_3D 1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,13,12,14,16,18,17,22,19,20,21,23/E:(21,22)/F:m/E:m/CRV:23.6/rA:36cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;d12;s13;;d8s11;s13s15;s11s14;d14;;;s12;s10s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s22;/rC:;0,1.0057,0;6.0695,-3.5034,0;6.9385,-3.0085,0;.8679,-.4978,0;.8679,1.5135,0;5.2035,-3.0032,0;6.9416,-2.0033,0;1.7371,0,0;1.7358,1.0057,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;4.9888,1.8833,0;6.0757,-1.493,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;1.9555,2.276,0;3.2428,2.2794,0;2.6037,-1.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;6.068,-4.0034,0;7.3704,-3.2605,0;.8677,-.9978,0;.8679,2.0135,0;4.7701,-3.2525,0;7.3761,-1.7559,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;3.9076,-1.7478,0;2.1706,-1.7488,0;

Duplicates DB00554

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00554.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00554.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00554.sdf

Formula	C₁₅H₁₃N₃O₄S
MW	331.35
InChIKey	QYSPLQLAKJAUJT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.6727
PSA	107.98
MR	87.5245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.11128
PM7_Total_Energy_ev	-3933.65408
PM7_Electronic_Energy_ev	-28241.10311
PM7_Dipole_Debye	5.00864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	309.76
PM7_COSMO_Volue_cubic_ang	349.87
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.431
PM7_Electronigativity_ev	5.431
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.729863555892767
OPENEYE_Name	(2~{S})-4-hydroxy-2-methyl-1,1-dioxo-~{N}-(2-pyridyl)-1$l^{6},2-benzothiazine-3-carboxamide
SMILES	c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3ccccn3)O
Canonical_SMILES	O=C(C1=C(O)c2ccccc2S(=O)(=O)N1C)Nc1ccccn1
InChI	1/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/f/h17H
InChI_3D	1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,13,12,14,16,18,17,22,19,20,21,23/E:(21,22)/F:m/E:m/CRV:23.6/rA:36cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;d12;s13;;d8s11;s13s15;s11s14;d14;;;s12;s10s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s22;/rC:;0,1.0057,0;6.0695,-3.5034,0;6.9385,-3.0085,0;.8679,-.4978,0;.8679,1.5135,0;5.2035,-3.0032,0;6.9416,-2.0033,0;1.7371,0,0;1.7358,1.0057,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;4.9888,1.8833,0;6.0757,-1.493,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;1.9555,2.276,0;3.2428,2.2794,0;2.6037,-1.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;6.068,-4.0034,0;7.3704,-3.2605,0;.8677,-.9978,0;.8679,2.0135,0;4.7701,-3.2525,0;7.3761,-1.7559,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;3.9076,-1.7478,0;2.1706,-1.7488,0;
Duplicates	DB00554
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00554.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00554.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00554.sdf