CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00814 (922)

Formula C₁₄H₁₃N₃O₄S₂

MW 351.39

InChIKey ZRVUJXDFFKFLMG-WYUMXYHSNA-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 1.93

logP 3.0426

PSA 136.22

MR 90.3675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.02656

PM7_Total_Energy_ev -3987.23327

PM7_Electronic_Energy_ev -28622.61604

PM7_Dipole_Debye 4.44233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 321.99

PM7_COSMO_Volue_cubic_ang 363.51

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.6542006426394593

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

SMILES c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3ncc(s3)C)O

Canonical_SMILES Cc1cnc(s1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C

InChI 1/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/f/h16H

InChI_3D 1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)

AuxInfo 1/1/N:13,14,1,2,3,4,5,8,6,7,11,10,12,9,15,17,16,21,18,19,20,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:36cCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;d10;s11;s8;;s5d9;s11s14;s9s12;d12;;;s10;s8s9;s7s16d19d20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s17;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.7931,-2.335,0;1.7371,0,0;1.7358,1.0057,0;6.2918,-3.2003,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;7.0061,-4.7979,0;4.9888,1.8833,0;6.1221,-1.5916,0;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;5.3125,-2.9969,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.2903,-2.2828,0;7.4626,-4.5938,0;6.5497,-5.0019,0;7.2102,-5.2543,0;5.2389,1.4504,0;4.7387,2.3163,0;5.4218,2.1334,0;3.9076,-1.7478,0;2.1706,-1.7488,0;

Duplicates DB00814

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00814.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00814.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00814.sdf

Formula	C₁₄H₁₃N₃O₄S₂
MW	351.39
InChIKey	ZRVUJXDFFKFLMG-WYUMXYHSNA-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	1.93
logP	3.0426
PSA	136.22
MR	90.3675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.02656
PM7_Total_Energy_ev	-3987.23327
PM7_Electronic_Energy_ev	-28622.61604
PM7_Dipole_Debye	4.44233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	321.99
PM7_COSMO_Volue_cubic_ang	363.51
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.6542006426394593
OPENEYE_Name	(2~{S})-4-hydroxy-2-methyl-~{N}-(5-methylthiazol-2-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide
SMILES	c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3ncc(s3)C)O
Canonical_SMILES	Cc1cnc(s1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI	1/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/f/h16H
InChI_3D	1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
AuxInfo	1/1/N:13,14,1,2,3,4,5,8,6,7,11,10,12,9,15,17,16,21,18,19,20,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:36cCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;d10;s11;s8;;s5d9;s11s14;s9s12;d12;;;s10;s8s9;s7s16d19d20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s17;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.7931,-2.335,0;1.7371,0,0;1.7358,1.0057,0;6.2918,-3.2003,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;7.0061,-4.7979,0;4.9888,1.8833,0;6.1221,-1.5916,0;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;5.3125,-2.9969,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.2903,-2.2828,0;7.4626,-4.5938,0;6.5497,-5.0019,0;7.2102,-5.2543,0;5.2389,1.4504,0;4.7387,2.3163,0;5.4218,2.1334,0;3.9076,-1.7478,0;2.1706,-1.7488,0;
Duplicates	DB00814
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00814.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00814.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00814.sdf