CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09215 (8868)

Formula C₁₆H₁₁N₃O₅S

MW 357.34

InChIKey OEHFRZLKGRKFAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.137

PSA 110.86

MR 92.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.14928

PM7_Total_Energy_ev -4323.79064

PM7_Electronic_Energy_ev -31944.00853

PM7_Dipole_Debye 5.15818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -1.674

PM7_COSMO_Area_square_ang 320.43

PM7_COSMO_Volue_cubic_ang 364.14

PM7_Electron_Affinity_ev 1.674

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.6885

PM7_Electronigativity_ev 5.6885

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 4.030269305019305

OPENEYE_Name (5~{R})-5-methyl-6,6-dioxo-3-(2-pyridyl)-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione

SMILES c1ccc2c(c1)-c3c(c(=O)n(c(=O)o3)c4ccccn4)N(S2(=O)=O)C

Canonical_SMILES O=c1oc2c(c(=O)n1c1ccccn1)N(C)S(=O)(=O)c1c2cccc1

InChI 1/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3

InChI_3D 1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,19,18,20,21,22,23,24,25/E:(22,23)/CRV:25.6/rA:36cCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;d12;s13;;;d8s11;s11s14s15;s13s16;d14;d15;;;s12s15;s10s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:-.5086,-.8754,0;;-7.5475,-.8271,0;-8.0465,.0395,0;-1.5202,-.8698,0;-.5031,.8809,0;-6.5475,-.8341,0;-7.5404,.908,0;-2.0212,.0035,0;-1.5126,.8788,0;-6.0414,.0345,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5316,.8935,0;-4.5433,-.8462,0;-3.8912,3.2794,0;-6.5353,.9099,0;-5.0414,.0275,0;-3.0211,1.761,0;-5.0255,1.763,0;-5.049,-1.7089,0;-2.1832,2.7454,0;-1.0711,2.0971,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.2604,-1.3094,0;.5,-.0019,0;-7.7992,-1.2592,0;-8.5465,.0407,0;-1.772,-1.3018,0;-.2525,1.3136,0;-6.2998,-1.2684,0;-7.79,1.3412,0;-4.325,3.0307,0;-3.4574,3.528,0;-4.1398,3.7132,0;

Duplicates DB09215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09215.sdf

Formula	C₁₆H₁₁N₃O₅S
MW	357.34
InChIKey	OEHFRZLKGRKFAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.137
PSA	110.86
MR	92.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.14928
PM7_Total_Energy_ev	-4323.79064
PM7_Electronic_Energy_ev	-31944.00853
PM7_Dipole_Debye	5.15818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-1.674
PM7_COSMO_Area_square_ang	320.43
PM7_COSMO_Volue_cubic_ang	364.14
PM7_Electron_Affinity_ev	1.674
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.6885
PM7_Electronigativity_ev	5.6885
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	4.030269305019305
OPENEYE_Name	(5~{R})-5-methyl-6,6-dioxo-3-(2-pyridyl)-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione
SMILES	c1ccc2c(c1)-c3c(c(=O)n(c(=O)o3)c4ccccn4)N(S2(=O)=O)C
Canonical_SMILES	O=c1oc2c(c(=O)n1c1ccccn1)N(C)S(=O)(=O)c1c2cccc1
InChI	1/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3
InChI_3D	1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,19,18,20,21,22,23,24,25/E:(22,23)/CRV:25.6/rA:36cCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;d12;s13;;;d8s11;s11s14s15;s13s16;d14;d15;;;s12s15;s10s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:-.5086,-.8754,0;;-7.5475,-.8271,0;-8.0465,.0395,0;-1.5202,-.8698,0;-.5031,.8809,0;-6.5475,-.8341,0;-7.5404,.908,0;-2.0212,.0035,0;-1.5126,.8788,0;-6.0414,.0345,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5316,.8935,0;-4.5433,-.8462,0;-3.8912,3.2794,0;-6.5353,.9099,0;-5.0414,.0275,0;-3.0211,1.761,0;-5.0255,1.763,0;-5.049,-1.7089,0;-2.1832,2.7454,0;-1.0711,2.0971,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.2604,-1.3094,0;.5,-.0019,0;-7.7992,-1.2592,0;-8.5465,.0407,0;-1.772,-1.3018,0;-.2525,1.3136,0;-6.2998,-1.2684,0;-7.79,1.3412,0;-4.325,3.0307,0;-3.4574,3.528,0;-4.1398,3.7132,0;
Duplicates	DB09215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09215.sdf