CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103361_m2 (3467)

Formula C₂₃H₂₅BrN₃O₃S

MW 503.43

InChIKey FRGCCQHFCXAKBI-KARLQJBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.43

logP 5.6686

PSA 101.52

MR 127.543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.36054

PM7_Total_Energy_ev -4999.86166

PM7_Electronic_Energy_ev -42502.52097

PM7_Dipole_Debye 16.55742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.951

PM7_LUMO_Energy_ev -4.786

PM7_COSMO_Area_square_ang 467.42

PM7_COSMO_Volue_cubic_ang 535.16

PM7_Electron_Affinity_ev 4.786

PM7_Ionization_Energy_ev 11.951

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -8.3685

PM7_Electronigativity_ev 8.3685

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 9.77415104675506

OPENEYE_Name ~{N}-(2-bromo-4-sulfamoyl-phenyl)-2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccc(cc3Br)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1Br)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C23H24BrN3O3S/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)26-22-11-10-20(14-21(22)24)31(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,28,29,30)/p+1/fC23H25BrN3O3S/h26H,25H2/q+1

InChI_3D 1S/C23H24BrN3O3S/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)26-22-11-10-20(14-21(22)24)31(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,28,29,30)/p+1

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,7,6,8,9,10,23,11,12,16,17,14,15,13,18,31,25,26,24,27,28,29,30/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(29,30)/F:m/E:m/CRV:27+1,28-1,31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;s16s19;s17s20;s18;d16s17s23;;s13s18;d18;;;s14s25d28d29;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.006,6.0104,0;-.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;1.7291,7.0155,0;0,-1,0;;.866,5.5104,0;.8571,7.5155,0;1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;.8483,9.5155,0;.866,4.5104,0;-.866,4.5104,0;1.8527,8.5199,0;-.1473,8.5111,0;.8527,8.5155,0;2.6055,5.513,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-.4386,5.7598,0;-.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,7.2681,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;

Duplicates CHEMBL103361_m2;CHEMBL1179879

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103361_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103361_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103361_m2.sdf

Formula	C₂₃H₂₅BrN₃O₃S
MW	503.43
InChIKey	FRGCCQHFCXAKBI-KARLQJBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.43
logP	5.6686
PSA	101.52
MR	127.543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.36054
PM7_Total_Energy_ev	-4999.86166
PM7_Electronic_Energy_ev	-42502.52097
PM7_Dipole_Debye	16.55742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.951
PM7_LUMO_Energy_ev	-4.786
PM7_COSMO_Area_square_ang	467.42
PM7_COSMO_Volue_cubic_ang	535.16
PM7_Electron_Affinity_ev	4.786
PM7_Ionization_Energy_ev	11.951
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-8.3685
PM7_Electronigativity_ev	8.3685
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	9.77415104675506
OPENEYE_Name	~{N}-(2-bromo-4-sulfamoyl-phenyl)-2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccc(cc3Br)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1Br)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C23H24BrN3O3S/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)26-22-11-10-20(14-21(22)24)31(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,28,29,30)/p+1/fC23H25BrN3O3S/h26H,25H2/q+1
InChI_3D	1S/C23H24BrN3O3S/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)26-22-11-10-20(14-21(22)24)31(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,28,29,30)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,7,6,8,9,10,23,11,12,16,17,14,15,13,18,31,25,26,24,27,28,29,30/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(29,30)/F:m/E:m/CRV:27+1,28-1,31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;s16s19;s17s20;s18;d16s17s23;;s13s18;d18;;;s14s25d28d29;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.006,6.0104,0;-.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;1.7291,7.0155,0;0,-1,0;;.866,5.5104,0;.8571,7.5155,0;1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;.8483,9.5155,0;.866,4.5104,0;-.866,4.5104,0;1.8527,8.5199,0;-.1473,8.5111,0;.8527,8.5155,0;2.6055,5.513,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-.4386,5.7598,0;-.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,7.2681,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;
Duplicates	CHEMBL103361_m2;CHEMBL1179879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103361_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103361_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103361_m2.sdf