CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06836 (6149)

Formula C₁₄H₁₆ClN₃O₄S₂

MW 389.87

InChIKey JFVNFXCESCXMBC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 3.5456

PSA 145.01

MR 93.7032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.69923

PM7_Total_Energy_ev -4295.50906

PM7_Electronic_Energy_ev -30624.97192

PM7_Dipole_Debye 10.04999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 368.45

PM7_COSMO_Volue_cubic_ang 414.29

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.412112280369106

OPENEYE_Name ~{N}-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-thiazol-2-yl]acetamide

SMILES c1cc(c(cc1c2c(nc(s2)NC(=O)C)C)S(=O)(=O)NCCO)Cl

Canonical_SMILES OCCNS(=O)(=O)c1cc(ccc1Cl)c1sc(nc1C)NC(=O)C

InChI 1/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)/f/h18H

InChI_3D 1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)

AuxInfo 1/1/N:11,12,1,2,13,14,3,8,10,4,6,5,7,9,24,17,15,16,21,18,19,20,22,23/E:(21,22)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;d7;;;s8;s10;;s13;s8d9;s9s10;s13;d10;;;s14;s7s9;s5s17d19d20;s6;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s21;/rC:-1.9986,.589,0;-2.9548,.8992,0;-1.4631,2.2392,0;-1.2577,1.2606,0;-2.4193,2.5495,0;-3.1699,1.8811,0;-.3065,.9519,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;3.4252,2.5453,0;-2.0852,5.1741,0;-1.3403,5.8413,0;1.0014,0,0;2.2646,1.2597,0;-2.8301,4.5069,0;1.7315,2.9076,0;-3.6033,3.3228,0;-1.646,3.7336,0;-.5955,6.5085,0;.5007,1.5426,0;-2.6247,3.5282,0;-4.1211,2.1897,0;-1.8938,.1001,0;-3.3252,.5634,0;-1.0912,2.5734,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;-1.7516,4.8017,0;-2.4188,5.5465,0;-1.674,6.2137,0;-1.0067,5.4689,0;2.6357,.9246,0;-3.3052,4.6626,0;-.6982,6.9979,0;

Duplicates DB06836

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06836.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06836.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06836.sdf

Formula	C₁₄H₁₆ClN₃O₄S₂
MW	389.87
InChIKey	JFVNFXCESCXMBC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	3.5456
PSA	145.01
MR	93.7032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.69923
PM7_Total_Energy_ev	-4295.50906
PM7_Electronic_Energy_ev	-30624.97192
PM7_Dipole_Debye	10.04999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	368.45
PM7_COSMO_Volue_cubic_ang	414.29
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.412112280369106
OPENEYE_Name	~{N}-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-thiazol-2-yl]acetamide
SMILES	c1cc(c(cc1c2c(nc(s2)NC(=O)C)C)S(=O)(=O)NCCO)Cl
Canonical_SMILES	OCCNS(=O)(=O)c1cc(ccc1Cl)c1sc(nc1C)NC(=O)C
InChI	1/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)/f/h18H
InChI_3D	1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
AuxInfo	1/1/N:11,12,1,2,13,14,3,8,10,4,6,5,7,9,24,17,15,16,21,18,19,20,22,23/E:(21,22)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;d7;;;s8;s10;;s13;s8d9;s9s10;s13;d10;;;s14;s7s9;s5s17d19d20;s6;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s21;/rC:-1.9986,.589,0;-2.9548,.8992,0;-1.4631,2.2392,0;-1.2577,1.2606,0;-2.4193,2.5495,0;-3.1699,1.8811,0;-.3065,.9519,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;3.4252,2.5453,0;-2.0852,5.1741,0;-1.3403,5.8413,0;1.0014,0,0;2.2646,1.2597,0;-2.8301,4.5069,0;1.7315,2.9076,0;-3.6033,3.3228,0;-1.646,3.7336,0;-.5955,6.5085,0;.5007,1.5426,0;-2.6247,3.5282,0;-4.1211,2.1897,0;-1.8938,.1001,0;-3.3252,.5634,0;-1.0912,2.5734,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;-1.7516,4.8017,0;-2.4188,5.5465,0;-1.674,6.2137,0;-1.0067,5.4689,0;2.6357,.9246,0;-3.3052,4.6626,0;-.6982,6.9979,0;
Duplicates	DB06836
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06836.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06836.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06836.sdf