CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196247_m1_s0_p0 (2539014)

Formula C₂₁H₃₄BrN₅O₄S

MW 532.49

InChIKey VKSSQEFGGNXROK-STRITICINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 5.8491

PSA 162.62

MR 132.392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.46166

PM7_Total_Energy_ev -5549.99804

PM7_Electronic_Energy_ev -54380.57799

PM7_Dipole_Debye 5.3889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 446.82

PM7_COSMO_Volue_cubic_ang 596.51

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.773861977502237

OPENEYE_Name 2-[5-bromo-2-(nonylsulfonylamino)phenyl]-~{N}-(3-guanidinopropyl)-2-oxo-acetamide

SMILES c1cc(cc(c1NS(=O)(=O)CCCCCCCCC)C(=O)C(=O)NCCCNC(=N)N)Br

Canonical_SMILES CCCCCCCCCS(=O)(=O)Nc1ccc(cc1C(=O)C(=O)NCCCNC(=N)N)Br

InChI 1/C21H34BrN5O4S/c1-2-3-4-5-6-7-8-14-32(30,31)27-18-11-10-16(22)15-17(18)19(28)20(29)25-12-9-13-26-21(23)24/h10-11,15,27H,2-9,12-14H2,1H3,(H,25,29)(H4,23,24,26)/f/h23,25-26H,24H2

InChI_3D 1S/C21H34BrN5O4S/c1-2-3-4-5-6-7-8-14-32(30,31)27-18-11-10-16(22)15-17(18)19(28)20(29)25-12-9-13-26-21(23)24/h10-11,15,27H,2-9,12-14H2,1H3,(H,25,29)(H4,23,24,26)

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,18,2,1,19,20,21,3,6,4,5,7,8,9,32,22,23,25,26,24,27,28,29,30,31/E:(23,24)(30,31)/F:m/E:(30,31)/CRV:32.6/rA:66nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;;;s10;s11;s12;s13;s14;s15;s16;;s18;s18;s17;w9;s9;s5;s8s19;s9s20;d7;d8;;;s21s24d29d30;s6;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.9333,2.9887,0;-8.6603,-6.75,0;-7.7942,-6.25,0;-6.9282,-5.75,0;-6.0622,-5.25,0;-5.1962,-4.75,0;-4.3301,-4.25,0;-3.4641,-3.75,0;-2.5981,-3.25,0;5.1983,.9912,0;4.3316,.4925,0;6.0651,1.49,0;-1.7321,-2.75,0;6.068,3.49,0;7.8,3.4874,0;0,-1.75,0;3.4648,-.0063,0;6.9318,1.9887,0;1.7313,-1.0038,0;2.601,1.495,0;-.366,-3.116,0;-1.366,-1.384,0;-.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4103,-7.183,0;-8.9103,-6.317,0;-9.0933,-7,0;-8.0442,-5.817,0;-7.5442,-6.683,0;-7.1782,-5.317,0;-6.6782,-6.183,0;-5.8122,-5.683,0;-6.3122,-4.817,0;-4.9462,-5.183,0;-5.4462,-4.317,0;-4.0801,-4.683,0;-4.5801,-3.817,0;-3.2141,-4.183,0;-3.7141,-3.317,0;-2.3481,-3.683,0;-2.8481,-2.817,0;4.949,1.4246,0;5.4477,.5578,0;4.581,.0591,0;4.0822,.9258,0;5.8157,1.9233,0;6.3145,1.0566,0;-1.4821,-3.183,0;-1.9821,-2.317,0;5.6346,3.2406,0;7.8008,3.9874,0;8.2327,3.2368,0;.433,-2,0;3.4641,-.5063,0;7.3645,1.7381,0;

Duplicates CHEMBL5196247_m1_s0_p0;CHEMBL5222355_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p0.sdf

Formula	C₂₁H₃₄BrN₅O₄S
MW	532.49
InChIKey	VKSSQEFGGNXROK-STRITICINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	5.8491
PSA	162.62
MR	132.392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.46166
PM7_Total_Energy_ev	-5549.99804
PM7_Electronic_Energy_ev	-54380.57799
PM7_Dipole_Debye	5.3889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	446.82
PM7_COSMO_Volue_cubic_ang	596.51
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.773861977502237
OPENEYE_Name	2-[5-bromo-2-(nonylsulfonylamino)phenyl]-~{N}-(3-guanidinopropyl)-2-oxo-acetamide
SMILES	c1cc(cc(c1NS(=O)(=O)CCCCCCCCC)C(=O)C(=O)NCCCNC(=N)N)Br
Canonical_SMILES	CCCCCCCCCS(=O)(=O)Nc1ccc(cc1C(=O)C(=O)NCCCNC(=N)N)Br
InChI	1/C21H34BrN5O4S/c1-2-3-4-5-6-7-8-14-32(30,31)27-18-11-10-16(22)15-17(18)19(28)20(29)25-12-9-13-26-21(23)24/h10-11,15,27H,2-9,12-14H2,1H3,(H,25,29)(H4,23,24,26)/f/h23,25-26H,24H2
InChI_3D	1S/C21H34BrN5O4S/c1-2-3-4-5-6-7-8-14-32(30,31)27-18-11-10-16(22)15-17(18)19(28)20(29)25-12-9-13-26-21(23)24/h10-11,15,27H,2-9,12-14H2,1H3,(H,25,29)(H4,23,24,26)
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,18,2,1,19,20,21,3,6,4,5,7,8,9,32,22,23,25,26,24,27,28,29,30,31/E:(23,24)(30,31)/F:m/E:(30,31)/CRV:32.6/rA:66nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;;;s10;s11;s12;s13;s14;s15;s16;;s18;s18;s17;w9;s9;s5;s8s19;s9s20;d7;d8;;;s21s24d29d30;s6;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.9333,2.9887,0;-8.6603,-6.75,0;-7.7942,-6.25,0;-6.9282,-5.75,0;-6.0622,-5.25,0;-5.1962,-4.75,0;-4.3301,-4.25,0;-3.4641,-3.75,0;-2.5981,-3.25,0;5.1983,.9912,0;4.3316,.4925,0;6.0651,1.49,0;-1.7321,-2.75,0;6.068,3.49,0;7.8,3.4874,0;0,-1.75,0;3.4648,-.0063,0;6.9318,1.9887,0;1.7313,-1.0038,0;2.601,1.495,0;-.366,-3.116,0;-1.366,-1.384,0;-.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4103,-7.183,0;-8.9103,-6.317,0;-9.0933,-7,0;-8.0442,-5.817,0;-7.5442,-6.683,0;-7.1782,-5.317,0;-6.6782,-6.183,0;-5.8122,-5.683,0;-6.3122,-4.817,0;-4.9462,-5.183,0;-5.4462,-4.317,0;-4.0801,-4.683,0;-4.5801,-3.817,0;-3.2141,-4.183,0;-3.7141,-3.317,0;-2.3481,-3.683,0;-2.8481,-2.817,0;4.949,1.4246,0;5.4477,.5578,0;4.581,.0591,0;4.0822,.9258,0;5.8157,1.9233,0;6.3145,1.0566,0;-1.4821,-3.183,0;-1.9821,-2.317,0;5.6346,3.2406,0;7.8008,3.9874,0;8.2327,3.2368,0;.433,-2,0;3.4641,-.5063,0;7.3645,1.7381,0;
Duplicates	CHEMBL5196247_m1_s0_p0;CHEMBL5222355_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p0.sdf