CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187678_p7 (2529604)

Formula C₁₉H₂₆Br₂N₂S

MW 474.3

InChIKey WHKITTZIVDLPPR-UYVWYKNZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 4.3521

PSA 37.12

MR 117.441

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 395.73608

PM7_Total_Energy_ev -3662.89699

PM7_Electronic_Energy_ev -30920.40664

PM7_Dipole_Debye 31.96679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.946

PM7_LUMO_Energy_ev -6.475

PM7_COSMO_Area_square_ang 406.73

PM7_COSMO_Volue_cubic_ang 485.05

PM7_Electron_Affinity_ev 6.475

PM7_Ionization_Energy_ev 13.946

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -10.2105

PM7_Electronigativity_ev 10.2105

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 13.954532224601794

OPENEYE_Name (~{R})-[1-[(3,4-dibromophenyl)methyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium

SMILES c1cc(c(cc1C[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)Br)Br

Canonical_SMILES C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)Cc1ccc(c(c1)Br)Br

InChI 1/C19H24Br2N2S/c1-22(12-17-6-9-24-14-17)11-15-4-7-23(8-5-15)13-16-2-3-18(20)19(21)10-16/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3/p+2/fC19H26Br2N2S/h22-23H/q+2

InChI_3D 1S/C19H24Br2N2S/c1-22(12-17-6-9-24-14-17)11-15-4-7-23(8-5-15)13-16-2-3-18(20)19(21)10-16/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3/p+2

AuxInfo 1/1/N:16,1,2,11,12,3,13,14,5,4,19,18,17,6,15,7,8,9,10,23,24,21,20,22/E:(4,5)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+SBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6;s2;s4d9;;;s11;s12;s11s12;;s7;s8;s15;s13s14s17;s16s18s19;s5s6;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-2.7566,3.9394,0;-3.4042,4.7014,0;4.0488,-3.5716,0;-1.4312,5.0593,0;4.4211,-4.4996,0;2.8053,-4.613,0;-1.7718,4.1135,0;3.0497,-3.6417,0;-3.0636,5.6471,0;-2.0754,5.8309,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.1275,3.3488,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-3.7113,6.4091,0;-1.7366,6.7717,0;-2.926,3.469,0;-3.8962,4.6121,0;4.3142,-3.1478,0;-.9389,5.1463,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5187678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p7.sdf

Formula	C₁₉H₂₆Br₂N₂S
MW	474.3
InChIKey	WHKITTZIVDLPPR-UYVWYKNZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	4.3521
PSA	37.12
MR	117.441
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	395.73608
PM7_Total_Energy_ev	-3662.89699
PM7_Electronic_Energy_ev	-30920.40664
PM7_Dipole_Debye	31.96679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.946
PM7_LUMO_Energy_ev	-6.475
PM7_COSMO_Area_square_ang	406.73
PM7_COSMO_Volue_cubic_ang	485.05
PM7_Electron_Affinity_ev	6.475
PM7_Ionization_Energy_ev	13.946
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-10.2105
PM7_Electronigativity_ev	10.2105
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	13.954532224601794
OPENEYE_Name	(~{R})-[1-[(3,4-dibromophenyl)methyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1cc(c(cc1C[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)Br)Br
Canonical_SMILES	C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)Cc1ccc(c(c1)Br)Br
InChI	1/C19H24Br2N2S/c1-22(12-17-6-9-24-14-17)11-15-4-7-23(8-5-15)13-16-2-3-18(20)19(21)10-16/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3/p+2/fC19H26Br2N2S/h22-23H/q+2
InChI_3D	1S/C19H24Br2N2S/c1-22(12-17-6-9-24-14-17)11-15-4-7-23(8-5-15)13-16-2-3-18(20)19(21)10-16/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3/p+2
AuxInfo	1/1/N:16,1,2,11,12,3,13,14,5,4,19,18,17,6,15,7,8,9,10,23,24,21,20,22/E:(4,5)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+SBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6;s2;s4d9;;;s11;s12;s11s12;;s7;s8;s15;s13s14s17;s16s18s19;s5s6;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-2.7566,3.9394,0;-3.4042,4.7014,0;4.0488,-3.5716,0;-1.4312,5.0593,0;4.4211,-4.4996,0;2.8053,-4.613,0;-1.7718,4.1135,0;3.0497,-3.6417,0;-3.0636,5.6471,0;-2.0754,5.8309,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.1275,3.3488,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-3.7113,6.4091,0;-1.7366,6.7717,0;-2.926,3.469,0;-3.8962,4.6121,0;4.3142,-3.1478,0;-.9389,5.1463,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5187678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p7.sdf