CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08942 (8559)

Formula C₁₄H₁₃N₃O₅S

MW 335.33

InChIKey YYUAYBYLJSNDCX-YAQRNVERNA-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 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.5741

PSA 121.12

MR 84.7565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.6089

PM7_Total_Energy_ev -4104.75261

PM7_Electronic_Energy_ev -28979.92453

PM7_Dipole_Debye 5.81787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 312.73

PM7_COSMO_Volue_cubic_ang 347.56

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -5.542

PM7_Electronigativity_ev 5.542

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 3.800267755506063

OPENEYE_Name (2~{S})-4-hydroxy-2-methyl-~{N}-(5-methylisoxazol-3-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide

SMILES c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3cc(on3)C)O

Canonical_SMILES Cc1onc(c1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C

InChI 1/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)/f/h15H

InChI_3D 1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)

AuxInfo 1/1/N:13,14,1,2,3,4,5,8,6,7,9,11,10,12,17,15,16,22,18,19,20,21,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:36cCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;s6;d10;s11;s8;;d9;s11s14;s9s12;d12;;;s8s15;s10;s7s16d19d20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s17;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.31,-2.9942,0;1.7371,0,0;1.7358,1.0057,0;6.2883,-3.2008,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;6.6935,-4.115,0;4.9888,1.8833,0;6.1212,-1.5896,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;1.9555,2.276,0;3.2428,2.2794,0;6.7927,-2.3368,0;2.6037,-1.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.9384,-3.3287,0;6.2364,-4.3176,0;7.1506,-3.9125,0;6.8961,-4.5722,0;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 DB08942

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08942.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08942.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08942.sdf

Formula	C₁₄H₁₃N₃O₅S
MW	335.33
InChIKey	YYUAYBYLJSNDCX-YAQRNVERNA-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	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.5741
PSA	121.12
MR	84.7565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.6089
PM7_Total_Energy_ev	-4104.75261
PM7_Electronic_Energy_ev	-28979.92453
PM7_Dipole_Debye	5.81787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	312.73
PM7_COSMO_Volue_cubic_ang	347.56
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-5.542
PM7_Electronigativity_ev	5.542
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	3.800267755506063
OPENEYE_Name	(2~{S})-4-hydroxy-2-methyl-~{N}-(5-methylisoxazol-3-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide
SMILES	c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3cc(on3)C)O
Canonical_SMILES	Cc1onc(c1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI	1/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)/f/h15H
InChI_3D	1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
AuxInfo	1/1/N:13,14,1,2,3,4,5,8,6,7,9,11,10,12,17,15,16,22,18,19,20,21,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:36cCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;s6;d10;s11;s8;;d9;s11s14;s9s12;d12;;;s8s15;s10;s7s16d19d20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s17;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.31,-2.9942,0;1.7371,0,0;1.7358,1.0057,0;6.2883,-3.2008,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;6.6935,-4.115,0;4.9888,1.8833,0;6.1212,-1.5896,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;1.9555,2.276,0;3.2428,2.2794,0;6.7927,-2.3368,0;2.6037,-1.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.9384,-3.3287,0;6.2364,-4.3176,0;7.1506,-3.9125,0;6.8961,-4.5722,0;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	DB08942
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08942.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08942.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08942.sdf