CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197236_p0 (2540095)

Formula C₁₉H₂₄Cl₂N₂S

MW 383.38

InChIKey INOOUYKHTYXXRN-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 5.52

logP 5.3368

PSA 34.72

MR 109.841

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.15045

PM7_Total_Energy_ev -3739.90463

PM7_Electronic_Energy_ev -30088.28626

PM7_Dipole_Debye 3.00152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 389.22

PM7_COSMO_Volue_cubic_ang 463.9

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.5409877278250304

OPENEYE_Name ~{N}-[[1-[(2,5-dichlorophenyl)methyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine

SMILES c1cc(c(cc1Cl)CN2CCC(CC2)CN(C)Cc3ccsc3)Cl

Canonical_SMILES CN(Cc1ccsc1)CC1CCN(CC1)Cc1cc(Cl)ccc1Cl

InChI 1/C19H24Cl2N2S/c1-22(12-16-6-9-24-14-16)11-15-4-7-23(8-5-15)13-17-10-18(20)2-3-19(17)21/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3

InChI_3D 1S/C19H24Cl2N2S/c1-22(12-16-6-9-24-14-16)11-15-4-7-23(8-5-15)13-17-10-18(20)2-3-19(17)21/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:48cCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;s4;s1d4;s2d8;;;s11;s12;s11s12;;s8;s7;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:-.0089,6.0155,0;.8631,5.5155,0;1.64,-4.8172,0;-.872,4.5104,0;1.0225,-5.6037,0;.1164,-4.261,0;1.0798,-3.9871,0;0,4.0104,0;-.8721,5.5105,0;.872,4.5104,0;-.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;-1.7396,6.0079,0;1.7395,4.013,0;-.0111,6.5155,0;1.2946,5.7681,0;2.1397,-4.8352,0;-1.3046,4.2598,0;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 CHEMBL5197236_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197236_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197236_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197236_p0.sdf

Formula	C₁₉H₂₄Cl₂N₂S
MW	383.38
InChIKey	INOOUYKHTYXXRN-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	5.52
logP	5.3368
PSA	34.72
MR	109.841
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.15045
PM7_Total_Energy_ev	-3739.90463
PM7_Electronic_Energy_ev	-30088.28626
PM7_Dipole_Debye	3.00152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	389.22
PM7_COSMO_Volue_cubic_ang	463.9
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.5409877278250304
OPENEYE_Name	~{N}-[[1-[(2,5-dichlorophenyl)methyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1cc(c(cc1Cl)CN2CCC(CC2)CN(C)Cc3ccsc3)Cl
Canonical_SMILES	CN(Cc1ccsc1)CC1CCN(CC1)Cc1cc(Cl)ccc1Cl
InChI	1/C19H24Cl2N2S/c1-22(12-16-6-9-24-14-16)11-15-4-7-23(8-5-15)13-17-10-18(20)2-3-19(17)21/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3
InChI_3D	1S/C19H24Cl2N2S/c1-22(12-16-6-9-24-14-16)11-15-4-7-23(8-5-15)13-17-10-18(20)2-3-19(17)21/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:48cCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;s4;s1d4;s2d8;;;s11;s12;s11s12;;s8;s7;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:-.0089,6.0155,0;.8631,5.5155,0;1.64,-4.8172,0;-.872,4.5104,0;1.0225,-5.6037,0;.1164,-4.261,0;1.0798,-3.9871,0;0,4.0104,0;-.8721,5.5105,0;.872,4.5104,0;-.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;-1.7396,6.0079,0;1.7395,4.013,0;-.0111,6.5155,0;1.2946,5.7681,0;2.1397,-4.8352,0;-1.3046,4.2598,0;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	CHEMBL5197236_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197236_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197236_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197236_p0.sdf