CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190055_p0 (2532225)

Formula C₂₀H₂₇BrN₂S

MW 407.41

InChIKey YZIZSHXXKGQJFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.835

PSA 34.72

MR 112.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.03219

PM7_Total_Energy_ev -3591.81703

PM7_Electronic_Energy_ev -28992.19571

PM7_Dipole_Debye 4.05733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 404.41

PM7_COSMO_Volue_cubic_ang 468.64

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.3621786479409663

OPENEYE_Name ~{N}-[[1-[2-(4-bromophenyl)ethyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine

SMILES c1cc(ccc1CCN2CCC(CC2)CN(C)Cc3ccsc3)Br

Canonical_SMILES CN(Cc1cscc1)CC1CCN(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

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

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCNNSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,4.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;.0812,-5.265,0;0,8.0208,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;2.1397,-4.8352,0;1.1606,-6.0842,0;-.2772,-3.9527,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;.5,4.0104,0;-.5,4.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5190055_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p0.sdf

Formula	C₂₀H₂₇BrN₂S
MW	407.41
InChIKey	YZIZSHXXKGQJFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.835
PSA	34.72
MR	112.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.03219
PM7_Total_Energy_ev	-3591.81703
PM7_Electronic_Energy_ev	-28992.19571
PM7_Dipole_Debye	4.05733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	404.41
PM7_COSMO_Volue_cubic_ang	468.64
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.3621786479409663
OPENEYE_Name	~{N}-[[1-[2-(4-bromophenyl)ethyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1cc(ccc1CCN2CCC(CC2)CN(C)Cc3ccsc3)Br
Canonical_SMILES	CN(Cc1cscc1)CC1CCN(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
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
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCNNSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,4.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;.0812,-5.265,0;0,8.0208,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;2.1397,-4.8352,0;1.1606,-6.0842,0;-.2772,-3.9527,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;.5,4.0104,0;-.5,4.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5190055_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190055_p0.sdf