CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187678_p0 (2529603)

Formula C₁₉H₂₄Br₂N₂S

MW 472.28

InChIKey WHKITTZIVDLPPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

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 5.88

logP 5.555

PSA 34.72

MR 115.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.23164

PM7_Total_Energy_ev -3650.70588

PM7_Electronic_Energy_ev -29734.65779

PM7_Dipole_Debye 6.13078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 400.78

PM7_COSMO_Volue_cubic_ang 476.27

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.53899688024958

OPENEYE_Name ~{N}-[[1-[(3,4-dibromophenyl)methyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine

SMILES c1cc(c(cc1CN2CCC(CC2)CN(C)Cc3ccsc3)Br)Br

Canonical_SMILES CN(Cc1cscc1)CC1CCN(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

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

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNNSBrBrHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,4.5117,0;-.8697,5.5117,0;1.64,-4.8172,0;.8698,4.5143,0;1.0225,-5.6037,0;.1164,-4.261,0;0,4.0104,0;1.0798,-3.9871,0;.0001,6.0156,0;.8743,5.5194,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,3.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;.0812,-5.265,0;-.0043,7.0155,0;1.7396,6.0207,0;-1.298,4.261,0;-1.3034,5.7604,0;2.1397,-4.8352,0;1.3024,4.2636,0;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;.5,3.0104,0;-.5,3.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;

Duplicates CHEMBL5187678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p0.sdf

Formula	C₁₉H₂₄Br₂N₂S
MW	472.28
InChIKey	WHKITTZIVDLPPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
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	5.88
logP	5.555
PSA	34.72
MR	115.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.23164
PM7_Total_Energy_ev	-3650.70588
PM7_Electronic_Energy_ev	-29734.65779
PM7_Dipole_Debye	6.13078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	400.78
PM7_COSMO_Volue_cubic_ang	476.27
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.53899688024958
OPENEYE_Name	~{N}-[[1-[(3,4-dibromophenyl)methyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1cc(c(cc1CN2CCC(CC2)CN(C)Cc3ccsc3)Br)Br
Canonical_SMILES	CN(Cc1cscc1)CC1CCN(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
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
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNNSBrBrHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,4.5117,0;-.8697,5.5117,0;1.64,-4.8172,0;.8698,4.5143,0;1.0225,-5.6037,0;.1164,-4.261,0;0,4.0104,0;1.0798,-3.9871,0;.0001,6.0156,0;.8743,5.5194,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,3.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;.0812,-5.265,0;-.0043,7.0155,0;1.7396,6.0207,0;-1.298,4.261,0;-1.3034,5.7604,0;2.1397,-4.8352,0;1.3024,4.2636,0;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;.5,3.0104,0;-.5,3.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;
Duplicates	CHEMBL5187678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187678_p0.sdf