CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103413_m2 (3526)

Formula C₂₁H₂₁Cl₂N₄O₅S₂

MW 544.45

InChIKey XMCXXTIMJCNNQJ-ODJIAFRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 6.1334

PSA 170.06

MR 131.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.15316

PM7_Total_Energy_ev -5964.92653

PM7_Electronic_Energy_ev -51919.18517

PM7_Dipole_Debye 16.61539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -4.784

PM7_COSMO_Area_square_ang 473.74

PM7_COSMO_Volue_cubic_ang 568.6

PM7_Electron_Affinity_ev 4.784

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -8.577

PM7_Electronigativity_ev 8.577

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 9.69745966253625

OPENEYE_Name ~{N}-(2,3-dichloro-4,6-disulfamoyl-phenyl)-2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3c(cc(c(c3Cl)Cl)S(=O)(=O)N)S(=O)(=O)N)C

Canonical_SMILES O=C(Nc1c(Cl)c(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N)C[n+]1c(C)cc(cc1C)c1ccccc1

InChI 1/C21H20Cl2N4O5S2/c1-12-8-15(14-6-4-3-5-7-14)9-13(2)27(12)11-18(28)26-21-17(34(25,31)32)10-16(33(24,29)30)19(22)20(21)23/h3-10H,11H2,1-2H3,(H4-,24,25,26,28,29,30,31,32)/p+1/fC21H21Cl2N4O5S2/h26H,24-25H2/q+1

InChI_3D 1S/C21H20Cl2N4O5S2/c1-12-8-15(14-6-4-3-5-7-14)9-13(2)27(12)11-18(28)26-21-17(34(25,31)32)10-16(33(24,29)30)19(22)20(21)23/h3-10H,11H2,1-2H3,(H4-,24,25,26,28,29,30,31,32)/p+1

AuxInfo 1/6/N:19,20,1,2,3,4,5,6,7,8,21,16,17,9,10,13,12,18,15,14,11,34,33,24,23,25,22,26,29,30,27,28,32,31/E:(1,2)(4,5)(6,7)(8,9)(12,13)(29,30)(31,32)/F:m/E:m/CRV:27+1,28-1,33.6,34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7s9;;d8s11;s8;d11;d13s14;s6;d7;;s16;s17;s18;d16s17s21;;;s11s18;d18;;;;;s12s23d27d28;s13s24d29d30;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s24;s24;s25;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-1.7357,7.7617,0;0,-1,0;;-.866,6.2604,0;-1.7314,6.7617,0;-.8659,8.2656,0;.0038,6.7643,0;.0082,7.7694,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-3.462,5.7592,0;-.8747,10.2655,0;-.866,4.5104,0;.866,4.5104,0;-2.0954,5.3951,0;-3.0979,7.1257,0;-1.8703,9.2611,0;.1297,9.2699,0;-2.5967,6.2604,0;-.8703,9.2655,0;.869,6.263,0;.8735,8.2707,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,8.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-3.4612,5.2592,0;-3.8953,6.0085,0;-1.3088,10.5136,0;-.4428,10.5174,0;-1.299,4.2604,0;

Duplicates CHEMBL103413_m2;CHEMBL1179884

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103413_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103413_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103413_m2.sdf

Formula	C₂₁H₂₁Cl₂N₄O₅S₂
MW	544.45
InChIKey	XMCXXTIMJCNNQJ-ODJIAFRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	6.1334
PSA	170.06
MR	131.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.15316
PM7_Total_Energy_ev	-5964.92653
PM7_Electronic_Energy_ev	-51919.18517
PM7_Dipole_Debye	16.61539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-4.784
PM7_COSMO_Area_square_ang	473.74
PM7_COSMO_Volue_cubic_ang	568.6
PM7_Electron_Affinity_ev	4.784
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-8.577
PM7_Electronigativity_ev	8.577
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	9.69745966253625
OPENEYE_Name	~{N}-(2,3-dichloro-4,6-disulfamoyl-phenyl)-2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3c(cc(c(c3Cl)Cl)S(=O)(=O)N)S(=O)(=O)N)C
Canonical_SMILES	O=C(Nc1c(Cl)c(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N)C[n+]1c(C)cc(cc1C)c1ccccc1
InChI	1/C21H20Cl2N4O5S2/c1-12-8-15(14-6-4-3-5-7-14)9-13(2)27(12)11-18(28)26-21-17(34(25,31)32)10-16(33(24,29)30)19(22)20(21)23/h3-10H,11H2,1-2H3,(H4-,24,25,26,28,29,30,31,32)/p+1/fC21H21Cl2N4O5S2/h26H,24-25H2/q+1
InChI_3D	1S/C21H20Cl2N4O5S2/c1-12-8-15(14-6-4-3-5-7-14)9-13(2)27(12)11-18(28)26-21-17(34(25,31)32)10-16(33(24,29)30)19(22)20(21)23/h3-10H,11H2,1-2H3,(H4-,24,25,26,28,29,30,31,32)/p+1
AuxInfo	1/6/N:19,20,1,2,3,4,5,6,7,8,21,16,17,9,10,13,12,18,15,14,11,34,33,24,23,25,22,26,29,30,27,28,32,31/E:(1,2)(4,5)(6,7)(8,9)(12,13)(29,30)(31,32)/F:m/E:m/CRV:27+1,28-1,33.6,34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7s9;;d8s11;s8;d11;d13s14;s6;d7;;s16;s17;s18;d16s17s21;;;s11s18;d18;;;;;s12s23d27d28;s13s24d29d30;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s24;s24;s25;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-1.7357,7.7617,0;0,-1,0;;-.866,6.2604,0;-1.7314,6.7617,0;-.8659,8.2656,0;.0038,6.7643,0;.0082,7.7694,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-3.462,5.7592,0;-.8747,10.2655,0;-.866,4.5104,0;.866,4.5104,0;-2.0954,5.3951,0;-3.0979,7.1257,0;-1.8703,9.2611,0;.1297,9.2699,0;-2.5967,6.2604,0;-.8703,9.2655,0;.869,6.263,0;.8735,8.2707,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,8.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-3.4612,5.2592,0;-3.8953,6.0085,0;-1.3088,10.5136,0;-.4428,10.5174,0;-1.299,4.2604,0;
Duplicates	CHEMBL103413_m2;CHEMBL1179884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103413_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103413_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103413_m2.sdf