CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12805 (10583)

Formula C₂₁H₁₉Cl₂N₃O₆S₃

MW 576.48

InChIKey PQHLRGARXNPFCF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 6.3744

PSA 166.88

MR 138.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.6302

PM7_Total_Energy_ev -6229.04542

PM7_Electronic_Energy_ev -55675.49769

PM7_Dipole_Debye 6.81297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 451.72

PM7_COSMO_Volue_cubic_ang 591.89

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.583

PM7_Electronigativity_ev 5.583

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.871074143070045

OPENEYE_Name 5-chloro-2-[(5-chloro-2-thienyl)sulfonylamino]-~{N}-(4-morpholinosulfonylphenyl)benzamide

SMILES c1cc(ccc1NC(=O)c2cc(ccc2NS(=O)(=O)c3ccc(s3)Cl)Cl)S(=O)(=O)N4CCOCC4

Canonical_SMILES Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)NS(=O)(=O)c1ccc(s1)Cl

InChI 1/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)

AuxInfo 1/1/N:6,1,2,4,5,3,8,7,18,19,20,21,9,14,11,13,10,12,16,15,17,34,35,23,24,22,25,28,29,26,27,30,31,33,32/E:(2,3)(4,5)(9,10)(11,12)(28,29)(30,31)/F:m/E:m/CRV:34.6,35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSSClClHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s9;s1d2;s3d10;s4d5;s6d9;d7;d8;s10;;;s18;s19;s18s19;s11s17;s12;d17;;;;;s20s21;s15s16;s13s22d26d27;s15s24d28d29;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:0,-4.0104,0;1.735,-4.0104,0;2.6032,-8.5092,0;0,-3.0052,0;1.735,-3.0052,0;1.7334,-9.0131,0;6.7583,-7.2187,0;7.4298,-7.9617,0;.8637,-7.5118,0;1.7335,-7.0079,0;.8675,-4.5079,0;2.5989,-7.5092,0;.8675,-2.4975,0;.8593,-8.5169,0;5.8466,-7.6295,0;6.9327,-8.8312,0;1.7335,-6.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-5.5079,0;4.1131,-6.632,0;2.5996,-5.5079,0;-.1325,-1.4975,0;1.8675,-1.4975,0;5.4786,-6.264,0;4.4811,-7.9975,0;.8675,1.5129,0;5.9496,-8.6245,0;.8675,-1.4975,0;4.9799,-7.1307,0;-.006,-9.0182,0;7.3424,-9.7434,0;-.4326,-4.261,0;2.1677,-4.261,0;3.0369,-8.7579,0;-.4337,-2.7565,0;2.1688,-2.7565,0;1.7356,-9.5131,0;6.8607,-6.7293,0;7.9269,-7.9079,0;.4311,-7.2611,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-5.7579,0;4.1124,-6.132,0;

Duplicates DB12805

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12805.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12805.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12805.sdf

Formula	C₂₁H₁₉Cl₂N₃O₆S₃
MW	576.48
InChIKey	PQHLRGARXNPFCF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	6.3744
PSA	166.88
MR	138.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.6302
PM7_Total_Energy_ev	-6229.04542
PM7_Electronic_Energy_ev	-55675.49769
PM7_Dipole_Debye	6.81297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	451.72
PM7_COSMO_Volue_cubic_ang	591.89
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.583
PM7_Electronigativity_ev	5.583
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.871074143070045
OPENEYE_Name	5-chloro-2-[(5-chloro-2-thienyl)sulfonylamino]-~{N}-(4-morpholinosulfonylphenyl)benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2NS(=O)(=O)c3ccc(s3)Cl)Cl)S(=O)(=O)N4CCOCC4
Canonical_SMILES	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)NS(=O)(=O)c1ccc(s1)Cl
InChI	1/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
AuxInfo	1/1/N:6,1,2,4,5,3,8,7,18,19,20,21,9,14,11,13,10,12,16,15,17,34,35,23,24,22,25,28,29,26,27,30,31,33,32/E:(2,3)(4,5)(9,10)(11,12)(28,29)(30,31)/F:m/E:m/CRV:34.6,35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSSClClHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s9;s1d2;s3d10;s4d5;s6d9;d7;d8;s10;;;s18;s19;s18s19;s11s17;s12;d17;;;;;s20s21;s15s16;s13s22d26d27;s15s24d28d29;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:0,-4.0104,0;1.735,-4.0104,0;2.6032,-8.5092,0;0,-3.0052,0;1.735,-3.0052,0;1.7334,-9.0131,0;6.7583,-7.2187,0;7.4298,-7.9617,0;.8637,-7.5118,0;1.7335,-7.0079,0;.8675,-4.5079,0;2.5989,-7.5092,0;.8675,-2.4975,0;.8593,-8.5169,0;5.8466,-7.6295,0;6.9327,-8.8312,0;1.7335,-6.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-5.5079,0;4.1131,-6.632,0;2.5996,-5.5079,0;-.1325,-1.4975,0;1.8675,-1.4975,0;5.4786,-6.264,0;4.4811,-7.9975,0;.8675,1.5129,0;5.9496,-8.6245,0;.8675,-1.4975,0;4.9799,-7.1307,0;-.006,-9.0182,0;7.3424,-9.7434,0;-.4326,-4.261,0;2.1677,-4.261,0;3.0369,-8.7579,0;-.4337,-2.7565,0;2.1688,-2.7565,0;1.7356,-9.5131,0;6.8607,-6.7293,0;7.9269,-7.9079,0;.4311,-7.2611,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-5.7579,0;4.1124,-6.132,0;
Duplicates	DB12805
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12805.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12805.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12805.sdf