CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08494 (8100)

Formula C₁₉H₂₀ClN₃O₄S₂

MW 453.96

InChIKey AWAKIULNKVOBKE-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 5.4594

PSA 143.25

MR 119.034

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.22514

PM7_Total_Energy_ev -4964.48909

PM7_Electronic_Energy_ev -44293.45964

PM7_Dipole_Debye 4.42146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 357.4

PM7_COSMO_Volue_cubic_ang 502.08

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.2444628712871286

OPENEYE_Name ~{S}-[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl] 6-methyl-3,4-dihydro-2~{H}-quinoline-1-carbothioate

SMILES c1cc2c(cc1C)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N

Canonical_SMILES O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSC(=O)N1CCCc2c1ccc(c2)C

InChI 1/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)/f/h22H,21H2

InChI_3D 1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)

AuxInfo 1/1/N:18,16,15,1,4,3,2,17,5,6,19,8,7,11,12,10,9,13,14,29,21,22,20,23,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3;s4d6;s6d10;;;s7;s15;s16;s8;s13;s9s14s17;;s10s13;d13;d14;;;s14s19;s11s21d25d26;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;1.7685,7.015,0;1.7715,8.015,0;.8707,-.4993,0;.0364,8.0251,0;1.7371,0,0;;1.7414,1.0089,0;.895,6.5175,0;.9098,8.5226,0;.0245,7.0201,0;1.7567,5.015,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8653,-.5013,0;1.7538,4.015,0;2.6125,1.5125,0;.9244,10.5226,0;.8921,5.5175,0;2.6242,5.5125,0;3.4829,3.01,0;-.0828,9.5299,0;1.9171,9.5153,0;1.7508,3.015,0;.9171,9.5226,0;-.8444,6.5252,0;-.4338,1.2576,0;.8707,2.0185,0;2.2004,6.7631,0;2.2059,8.2625,0;.8712,-.9993,0;-.3944,8.2789,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.2538,4.0136,0;1.2538,4.0165,0;.4933,10.7757,0;1.3593,10.7694,0;.4584,5.2688,0;

Duplicates DB08494

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08494.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08494.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08494.sdf

Formula	C₁₉H₂₀ClN₃O₄S₂
MW	453.96
InChIKey	AWAKIULNKVOBKE-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	5.4594
PSA	143.25
MR	119.034
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.22514
PM7_Total_Energy_ev	-4964.48909
PM7_Electronic_Energy_ev	-44293.45964
PM7_Dipole_Debye	4.42146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	357.4
PM7_COSMO_Volue_cubic_ang	502.08
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.2444628712871286
OPENEYE_Name	~{S}-[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl] 6-methyl-3,4-dihydro-2~{H}-quinoline-1-carbothioate
SMILES	c1cc2c(cc1C)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N
Canonical_SMILES	O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSC(=O)N1CCCc2c1ccc(c2)C
InChI	1/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)/f/h22H,21H2
InChI_3D	1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
AuxInfo	1/1/N:18,16,15,1,4,3,2,17,5,6,19,8,7,11,12,10,9,13,14,29,21,22,20,23,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3;s4d6;s6d10;;;s7;s15;s16;s8;s13;s9s14s17;;s10s13;d13;d14;;;s14s19;s11s21d25d26;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;1.7685,7.015,0;1.7715,8.015,0;.8707,-.4993,0;.0364,8.0251,0;1.7371,0,0;;1.7414,1.0089,0;.895,6.5175,0;.9098,8.5226,0;.0245,7.0201,0;1.7567,5.015,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8653,-.5013,0;1.7538,4.015,0;2.6125,1.5125,0;.9244,10.5226,0;.8921,5.5175,0;2.6242,5.5125,0;3.4829,3.01,0;-.0828,9.5299,0;1.9171,9.5153,0;1.7508,3.015,0;.9171,9.5226,0;-.8444,6.5252,0;-.4338,1.2576,0;.8707,2.0185,0;2.2004,6.7631,0;2.2059,8.2625,0;.8712,-.9993,0;-.3944,8.2789,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.2538,4.0136,0;1.2538,4.0165,0;.4933,10.7757,0;1.3593,10.7694,0;.4584,5.2688,0;
Duplicates	DB08494
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08494.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08494.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08494.sdf