CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186725_p7 (2528596)

Formula C₂₂H₃₂BrN₂O₂S

MW 468.47

InChIKey KCEPEGUGYJEAKQ-RGGXSJQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.6465

PSA 71.16

MR 122.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.1607

PM7_Total_Energy_ev -4490.30398

PM7_Electronic_Energy_ev -42578.91646

PM7_Dipole_Debye 15.40474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.438

PM7_LUMO_Energy_ev -4.126

PM7_COSMO_Area_square_ang 403.02

PM7_COSMO_Volue_cubic_ang 553.03

PM7_Electron_Affinity_ev 4.126

PM7_Ionization_Energy_ev 12.438

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -8.282

PM7_Electronigativity_ev 8.282

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 8.252108277189606

OPENEYE_Name (4-bromophenyl)methyl-[6-[(4-isopropylphenyl)sulfonylamino]hexyl]ammonium

SMILES c1cc(ccc1C(C)C)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccc(cc1)C(C)C

InChI 1/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3/p+1/fC22H32BrN2O2S/h24H/q+1

InChI_3D 1S/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,16,17,18,19,3,4,1,2,7,8,5,6,20,21,15,22,9,10,12,11,28,23,24,25,26,27/E:(1,2)(7,8)(9,10)(11,12)(13,14)(26,27)/F:m/E:m/CRV:28.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;s9;;s16;s16;s17;s18;s19;s10s13s14;s15s20;s21;;;s11s24d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s23;/rC:-.8675,.4975,0;.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;-.8675,1.5027,0;.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;7.7942,8.5104,0;;0,2.0104,0;9.5353,9.5156,0;1,-1,0;-1,-1,0;6.9282,8.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;0,-1,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,10.0156,0;-1.3001,.2469,0;1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;7.1782,7.5774,0;6.6782,8.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;0,-1.5,0;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;

Duplicates CHEMBL5186725_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p7.sdf

Formula	C₂₂H₃₂BrN₂O₂S
MW	468.47
InChIKey	KCEPEGUGYJEAKQ-RGGXSJQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.6465
PSA	71.16
MR	122.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.1607
PM7_Total_Energy_ev	-4490.30398
PM7_Electronic_Energy_ev	-42578.91646
PM7_Dipole_Debye	15.40474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.438
PM7_LUMO_Energy_ev	-4.126
PM7_COSMO_Area_square_ang	403.02
PM7_COSMO_Volue_cubic_ang	553.03
PM7_Electron_Affinity_ev	4.126
PM7_Ionization_Energy_ev	12.438
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-8.282
PM7_Electronigativity_ev	8.282
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	8.252108277189606
OPENEYE_Name	(4-bromophenyl)methyl-[6-[(4-isopropylphenyl)sulfonylamino]hexyl]ammonium
SMILES	c1cc(ccc1C(C)C)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccc(cc1)C(C)C
InChI	1/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3/p+1/fC22H32BrN2O2S/h24H/q+1
InChI_3D	1S/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,16,17,18,19,3,4,1,2,7,8,5,6,20,21,15,22,9,10,12,11,28,23,24,25,26,27/E:(1,2)(7,8)(9,10)(11,12)(13,14)(26,27)/F:m/E:m/CRV:28.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;s9;;s16;s16;s17;s18;s19;s10s13s14;s15s20;s21;;;s11s24d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s23;/rC:-.8675,.4975,0;.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;-.8675,1.5027,0;.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;7.7942,8.5104,0;;0,2.0104,0;9.5353,9.5156,0;1,-1,0;-1,-1,0;6.9282,8.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;0,-1,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,10.0156,0;-1.3001,.2469,0;1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;7.1782,7.5774,0;6.6782,8.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;0,-1.5,0;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;
Duplicates	CHEMBL5186725_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p7.sdf