CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196247_m1_s0_p7 (2539015)

Formula C₂₁H₃₅BrN₅O₄S

MW 533.5

InChIKey VKSSQEFGGNXROK-RVBSZCSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 6.0633

PSA 164.79

MR 133.354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.4092

PM7_Total_Energy_ev -5558.40135

PM7_Electronic_Energy_ev -51251.25077

PM7_Dipole_Debye 20.10103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.609

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 494.28

PM7_COSMO_Volue_cubic_ang 595.86

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 11.609

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -7.609

PM7_Electronigativity_ev 7.609

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 7.237110125

OPENEYE_Name [amino-[3-[[2-[5-bromo-2-(nonylsulfonylamino)phenyl]-2-oxo-acetyl]amino]propylamino]methylene]ammonium

SMILES c1cc(cc(c1NS(=O)(=O)CCCCCCCCC)C(=O)C(=O)NCCCNC(=[NH2+])N)Br

Canonical_SMILES CCCCCCCCCS(=O)(=O)Nc1ccc(cc1C(=O)C(=O)NCCCNC(=[NH2])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)/p+1/fC21H35BrN5O4S/h25-26H,23-24H2/q+1

InChI_3D 1S/C21H35BrN5O4S/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/h10-11,15,26-27H,2-9,12-14,23-24H2,1H3,(H,25,29)

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:m/CRV:32.6/rA:67nCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;;;s10;s11;s12;s13;s14;s15;s16;;s18;s18;s17;d9;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;s22;/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;4.3345,2.4925,0;3.4678,1.9937,0;5.2012,2.9912,0;-1.7321,-2.75,0;6.9318,1.9887,0;7.8,3.4874,0;0,-1.75,0;2.601,1.495,0;6.068,3.49,0;1.7313,-1.0038,0;3.4648,-.0063,0;-.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;4.5839,2.0591,0;4.0851,2.9258,0;3.2184,2.4271,0;3.7171,1.5604,0;5.4506,2.5578,0;4.9519,3.4246,0;-1.4821,-3.183,0;-1.9821,-2.317,0;6.4985,1.7393,0;8.2327,3.2368,0;7.8008,3.9874,0;.433,-2,0;2.1684,1.7456,0;6.0687,3.99,0;7.3645,1.7381,0;

Duplicates CHEMBL5196247_m1_s0_p7;CHEMBL5222355_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p7.sdf

Formula	C₂₁H₃₅BrN₅O₄S
MW	533.5
InChIKey	VKSSQEFGGNXROK-RVBSZCSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	6.0633
PSA	164.79
MR	133.354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.4092
PM7_Total_Energy_ev	-5558.40135
PM7_Electronic_Energy_ev	-51251.25077
PM7_Dipole_Debye	20.10103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.609
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	494.28
PM7_COSMO_Volue_cubic_ang	595.86
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	11.609
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-7.609
PM7_Electronigativity_ev	7.609
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	7.237110125
OPENEYE_Name	[amino-[3-[[2-[5-bromo-2-(nonylsulfonylamino)phenyl]-2-oxo-acetyl]amino]propylamino]methylene]ammonium
SMILES	c1cc(cc(c1NS(=O)(=O)CCCCCCCCC)C(=O)C(=O)NCCCNC(=[NH2+])N)Br
Canonical_SMILES	CCCCCCCCCS(=O)(=O)Nc1ccc(cc1C(=O)C(=O)NCCCNC(=[NH2])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)/p+1/fC21H35BrN5O4S/h25-26H,23-24H2/q+1
InChI_3D	1S/C21H35BrN5O4S/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/h10-11,15,26-27H,2-9,12-14,23-24H2,1H3,(H,25,29)
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:m/CRV:32.6/rA:67nCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;;;s10;s11;s12;s13;s14;s15;s16;;s18;s18;s17;d9;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;s22;/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;4.3345,2.4925,0;3.4678,1.9937,0;5.2012,2.9912,0;-1.7321,-2.75,0;6.9318,1.9887,0;7.8,3.4874,0;0,-1.75,0;2.601,1.495,0;6.068,3.49,0;1.7313,-1.0038,0;3.4648,-.0063,0;-.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;4.5839,2.0591,0;4.0851,2.9258,0;3.2184,2.4271,0;3.7171,1.5604,0;5.4506,2.5578,0;4.9519,3.4246,0;-1.4821,-3.183,0;-1.9821,-2.317,0;6.4985,1.7393,0;8.2327,3.2368,0;7.8008,3.9874,0;.433,-2,0;2.1684,1.7456,0;6.0687,3.99,0;7.3645,1.7381,0;
Duplicates	CHEMBL5196247_m1_s0_p7;CHEMBL5222355_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196247_m1_s0_p7.sdf