CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190309_p7 (2532510)

Formula C₁₉H₂₇BrN₂S

MW 395.4

InChIKey NIWBDIYIDYGVEX-QVZGCCPXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 23

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 5.09

logP 3.5896

PSA 37.12

MR 109.741

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 386.29819

PM7_Total_Energy_ev -3454.17813

PM7_Electronic_Energy_ev -29207.39295

PM7_Dipole_Debye 15.96838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.49

PM7_LUMO_Energy_ev -6.402

PM7_COSMO_Area_square_ang 371.4

PM7_COSMO_Volue_cubic_ang 453.77

PM7_Electron_Affinity_ev 6.402

PM7_Ionization_Energy_ev 14.49

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -10.446

PM7_Electronigativity_ev 10.446

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 13.491458456973294

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

SMILES c1ccc(c(c1)C[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)Br

Canonical_SMILES C[N@@H+](Cc1ccsc1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1Br

InChI 1/C19H25BrN2S/c1-21(13-17-8-11-23-15-17)12-16-6-9-22(10-7-16)14-18-4-2-3-5-19(18)20/h2-5,8,11,15-16H,6-7,9-10,12-14H2,1H3/p+2/fC19H27BrN2S/h21-22H/q+2

InChI_3D 1S/C19H25BrN2S/c1-21(13-17-8-11-23-15-17)12-16-6-9-22(10-7-16)14-18-4-2-3-5-19(18)20/h2-5,8,11,15-16H,6-7,9-10,12-14H2,1H3/p+2

AuxInfo 1/1/N:16,1,2,3,4,11,12,5,13,14,6,19,18,17,7,15,9,8,10,23,21,20,22/E:(6,7)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+SBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;s11;s12;s11s12;;s8;s9;s15;s13s14s17;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;s21;/rC:-3.4052,4.6989,0;-3.0705,5.6413,0;-2.7609,3.9341,0;-2.0815,5.8207,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-1.7718,4.1135,0;3.0497,-3.6417,0;-1.4271,5.0577,0;-.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;-.4432,5.2362,0;-3.8972,4.6097,0;-3.3944,6.0222,0;-2.9302,3.4637,0;-1.9142,6.2919,0;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;-.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 CHEMBL5190309_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190309_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190309_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190309_p7.sdf

Formula	C₁₉H₂₇BrN₂S
MW	395.4
InChIKey	NIWBDIYIDYGVEX-QVZGCCPXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	23
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	5.09
logP	3.5896
PSA	37.12
MR	109.741
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	386.29819
PM7_Total_Energy_ev	-3454.17813
PM7_Electronic_Energy_ev	-29207.39295
PM7_Dipole_Debye	15.96838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.49
PM7_LUMO_Energy_ev	-6.402
PM7_COSMO_Area_square_ang	371.4
PM7_COSMO_Volue_cubic_ang	453.77
PM7_Electron_Affinity_ev	6.402
PM7_Ionization_Energy_ev	14.49
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-10.446
PM7_Electronigativity_ev	10.446
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	13.491458456973294
OPENEYE_Name	(~{R})-[1-[(2-bromophenyl)methyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1ccc(c(c1)C[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)Br
Canonical_SMILES	C[N@@H+](Cc1ccsc1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1Br
InChI	1/C19H25BrN2S/c1-21(13-17-8-11-23-15-17)12-16-6-9-22(10-7-16)14-18-4-2-3-5-19(18)20/h2-5,8,11,15-16H,6-7,9-10,12-14H2,1H3/p+2/fC19H27BrN2S/h21-22H/q+2
InChI_3D	1S/C19H25BrN2S/c1-21(13-17-8-11-23-15-17)12-16-6-9-22(10-7-16)14-18-4-2-3-5-19(18)20/h2-5,8,11,15-16H,6-7,9-10,12-14H2,1H3/p+2
AuxInfo	1/1/N:16,1,2,3,4,11,12,5,13,14,6,19,18,17,7,15,9,8,10,23,21,20,22/E:(6,7)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+SBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;s11;s12;s11s12;;s8;s9;s15;s13s14s17;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;s21;/rC:-3.4052,4.6989,0;-3.0705,5.6413,0;-2.7609,3.9341,0;-2.0815,5.8207,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-1.7718,4.1135,0;3.0497,-3.6417,0;-1.4271,5.0577,0;-.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;-.4432,5.2362,0;-3.8972,4.6097,0;-3.3944,6.0222,0;-2.9302,3.4637,0;-1.9142,6.2919,0;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;-.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	CHEMBL5190309_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190309_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190309_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190309_p7.sdf