CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103398_m2 (3507)

Formula C₂₁H₂₁BrN₃O₃S

MW 475.38

InChIKey CRSFUODGLVACMP-KRCUDLEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.71

logP 5.1606

PSA 101.52

MR 117.929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.40309

PM7_Total_Energy_ev -4699.95618

PM7_Electronic_Energy_ev -37418.15419

PM7_Dipole_Debye 17.19147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.995

PM7_LUMO_Energy_ev -4.886

PM7_COSMO_Area_square_ang 433.49

PM7_COSMO_Volue_cubic_ang 490.62

PM7_Electron_Affinity_ev 4.886

PM7_Ionization_Energy_ev 11.995

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -8.4405

PM7_Electronigativity_ev 8.4405

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 10.021387009424673

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

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

Canonical_SMILES O=C(Nc1ccc(cc1Br)S(=O)(=O)N)C[n+]1c(C)cc(cc1C)c1ccccc1

InChI 1/C21H20BrN3O3S/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28/h3-12H,13H2,1-2H3,(H2-,23,24,26,27,28)/p+1/fC21H21BrN3O3S/h24H,23H2/q+1

InChI_3D 1S/C21H20BrN3O3S/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28/h3-12H,13H2,1-2H3,(H2-,23,24,26,27,28)/p+1

AuxInfo 1/6/N:19,20,1,2,3,4,5,7,6,8,9,10,21,16,17,11,12,14,15,13,18,29,23,24,22,25,26,27,28/E:(1,2)(4,5)(6,7)(10,11)(14,15)(27,28)/F:m/E:m/CRV:25+1,26-1,29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCN+NNOOOSBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;s16;s17;s18;d16s17s21;;s13s18;d18;;;s14s23d26d27;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s24;/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;-1.735,2.0001,0;2.3856,2.3732,0;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;-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;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;

Duplicates CHEMBL103398_m2;CHEMBL1179882

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103398_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103398_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103398_m2.sdf

Formula	C₂₁H₂₁BrN₃O₃S
MW	475.38
InChIKey	CRSFUODGLVACMP-KRCUDLEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.71
logP	5.1606
PSA	101.52
MR	117.929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.40309
PM7_Total_Energy_ev	-4699.95618
PM7_Electronic_Energy_ev	-37418.15419
PM7_Dipole_Debye	17.19147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.995
PM7_LUMO_Energy_ev	-4.886
PM7_COSMO_Area_square_ang	433.49
PM7_COSMO_Volue_cubic_ang	490.62
PM7_Electron_Affinity_ev	4.886
PM7_Ionization_Energy_ev	11.995
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-8.4405
PM7_Electronigativity_ev	8.4405
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	10.021387009424673
OPENEYE_Name	~{N}-(2-bromo-4-sulfamoyl-phenyl)-2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3ccc(cc3Br)S(=O)(=O)N)C
Canonical_SMILES	O=C(Nc1ccc(cc1Br)S(=O)(=O)N)C[n+]1c(C)cc(cc1C)c1ccccc1
InChI	1/C21H20BrN3O3S/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28/h3-12H,13H2,1-2H3,(H2-,23,24,26,27,28)/p+1/fC21H21BrN3O3S/h24H,23H2/q+1
InChI_3D	1S/C21H20BrN3O3S/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28/h3-12H,13H2,1-2H3,(H2-,23,24,26,27,28)/p+1
AuxInfo	1/6/N:19,20,1,2,3,4,5,7,6,8,9,10,21,16,17,11,12,14,15,13,18,29,23,24,22,25,26,27,28/E:(1,2)(4,5)(6,7)(10,11)(14,15)(27,28)/F:m/E:m/CRV:25+1,26-1,29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCN+NNOOOSBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;s16;s17;s18;d16s17s21;;s13s18;d18;;;s14s23d26d27;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s24;/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;-1.735,2.0001,0;2.3856,2.3732,0;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;-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;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;
Duplicates	CHEMBL103398_m2;CHEMBL1179882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103398_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103398_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103398_m2.sdf