CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190055_p7 (2532226)

Formula C₂₀H₂₉BrN₂S

MW 409.43

InChIKey YZIZSHXXKGQJFA-ZIIKXNASNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

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 5.17

logP 3.6321

PSA 37.12

MR 114.548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 384.35516

PM7_Total_Energy_ev -3604.06372

PM7_Electronic_Energy_ev -30061.789

PM7_Dipole_Debye 29.93242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.178

PM7_LUMO_Energy_ev -6.48

PM7_COSMO_Area_square_ang 405.74

PM7_COSMO_Volue_cubic_ang 476.57

PM7_Electron_Affinity_ev 6.48

PM7_Ionization_Energy_ev 13.178

PM7_Energy_Gap_ev 6.698

PM7_Global_Hardness_ev 3.349

PM7_Global_Softness_ev 0.2985965959988056

PM7_Chemical_Potential_ev -9.829

PM7_Electronigativity_ev 9.829

PM7_Back_Donation_Energy_ev -0.83725

PM7_Electrophilicity_ev 14.423595252314124

OPENEYE_Name (~{R})-[1-[2-(4-bromophenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium

SMILES c1cc(ccc1CC[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)Br

Canonical_SMILES C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)CCc1ccc(cc1)Br

InChI 1/C20H27BrN2S/c1-22(15-19-9-13-24-16-19)14-18-7-11-23(12-8-18)10-6-17-2-4-20(21)5-3-17/h2-5,9,13,16,18H,6-8,10-12,14-15H2,1H3/p+2/fC20H29BrN2S/h22-23H/q+2

InChI_3D 1S/C20H27BrN2S/c1-22(15-19-9-13-24-16-19)14-18-7-11-23(12-8-18)10-6-17-2-4-20(21)5-3-17/h2-5,9,13,16,18H,6-8,10-12,14-15H2,1H3/p+2

AuxInfo 1/1/N:16,1,2,3,4,17,11,12,5,20,13,14,6,19,18,7,8,15,9,10,24,22,21,23/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+N+SBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;s11;s12;s11s12;;s8;s9;s15;s17;s13s14s20;s16s18s19;s6s7;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-4.3557,7.1806,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;4.3142,-3.1478,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5190055_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p7.sdf

Formula	C₂₀H₂₉BrN₂S
MW	409.43
InChIKey	YZIZSHXXKGQJFA-ZIIKXNASNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
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	5.17
logP	3.6321
PSA	37.12
MR	114.548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	384.35516
PM7_Total_Energy_ev	-3604.06372
PM7_Electronic_Energy_ev	-30061.789
PM7_Dipole_Debye	29.93242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.178
PM7_LUMO_Energy_ev	-6.48
PM7_COSMO_Area_square_ang	405.74
PM7_COSMO_Volue_cubic_ang	476.57
PM7_Electron_Affinity_ev	6.48
PM7_Ionization_Energy_ev	13.178
PM7_Energy_Gap_ev	6.698
PM7_Global_Hardness_ev	3.349
PM7_Global_Softness_ev	0.2985965959988056
PM7_Chemical_Potential_ev	-9.829
PM7_Electronigativity_ev	9.829
PM7_Back_Donation_Energy_ev	-0.83725
PM7_Electrophilicity_ev	14.423595252314124
OPENEYE_Name	(~{R})-[1-[2-(4-bromophenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1cc(ccc1CC[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)Br
Canonical_SMILES	C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)CCc1ccc(cc1)Br
InChI	1/C20H27BrN2S/c1-22(15-19-9-13-24-16-19)14-18-7-11-23(12-8-18)10-6-17-2-4-20(21)5-3-17/h2-5,9,13,16,18H,6-8,10-12,14-15H2,1H3/p+2/fC20H29BrN2S/h22-23H/q+2
InChI_3D	1S/C20H27BrN2S/c1-22(15-19-9-13-24-16-19)14-18-7-11-23(12-8-18)10-6-17-2-4-20(21)5-3-17/h2-5,9,13,16,18H,6-8,10-12,14-15H2,1H3/p+2
AuxInfo	1/1/N:16,1,2,3,4,17,11,12,5,20,13,14,6,19,18,7,8,15,9,10,24,22,21,23/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+N+SBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;s11;s12;s11s12;;s8;s9;s15;s17;s13s14s20;s16s18s19;s6s7;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-4.3557,7.1806,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;4.3142,-3.1478,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5190055_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p7.sdf