CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188759_p0 (2530754)

Formula C₁₉H₂₄F₂N₂S

MW 350.47

InChIKey UNKKWAWJMYMWNN-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 0

XLogP3 0

XLogP 4.56

logP 4.3082

PSA 34.72

MR 99.737

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.40578

PM7_Total_Energy_ev -4137.27188

PM7_Electronic_Energy_ev -30693.82824

PM7_Dipole_Debye 4.96915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 373.3

PM7_COSMO_Volue_cubic_ang 435.03

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.4464447200566974

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

SMILES c1cscc1CN(C)CC2CCN(CC2)Cc3cc(cc(c3)F)F

Canonical_SMILES CN(Cc1cscc1)CC1CCN(CC1)Cc1cc(F)cc(c1)F

InChI 1/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3

InChI_3D 1S/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3

AuxInfo 1/0/N:16,11,12,1,13,14,5,2,3,4,19,18,17,6,15,7,8,9,10,22,23,21,20,24/E:(2,3)(5,6)(8,9)(18,19)(20,21)/rA:48cCCCCCCCCCCCCCCCCCCCNNFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1d6;d2s3;s2d4;d3s4;;;s11;s12;s11s12;;s8;s7;s15;s13s14s17;s16s18s19;s9;s10;s5s6;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:1.64,-4.8172,0;.8653,4.5117,0;-.8698,4.5143,0;-.0001,6.0156,0;1.0225,-5.6037,0;.1164,-4.261,0;1.0798,-3.9871,0;0,4.0104,0;.8697,5.5117,0;-.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;1.7372,6.0092,0;-1.7396,6.0207,0;.0812,-5.265,0;2.1397,-4.8352,0;1.298,4.261,0;-1.3024,4.2636,0;.0021,6.5156,0;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 CHEMBL5188759_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p0.sdf

Formula	C₁₉H₂₄F₂N₂S
MW	350.47
InChIKey	UNKKWAWJMYMWNN-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	0
XLogP3	0
XLogP	4.56
logP	4.3082
PSA	34.72
MR	99.737
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.40578
PM7_Total_Energy_ev	-4137.27188
PM7_Electronic_Energy_ev	-30693.82824
PM7_Dipole_Debye	4.96915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	373.3
PM7_COSMO_Volue_cubic_ang	435.03
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.4464447200566974
OPENEYE_Name	~{N}-[[1-[(3,5-difluorophenyl)methyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1cscc1CN(C)CC2CCN(CC2)Cc3cc(cc(c3)F)F
Canonical_SMILES	CN(Cc1cscc1)CC1CCN(CC1)Cc1cc(F)cc(c1)F
InChI	1/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3
InChI_3D	1S/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3
AuxInfo	1/0/N:16,11,12,1,13,14,5,2,3,4,19,18,17,6,15,7,8,9,10,22,23,21,20,24/E:(2,3)(5,6)(8,9)(18,19)(20,21)/rA:48cCCCCCCCCCCCCCCCCCCCNNFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1d6;d2s3;s2d4;d3s4;;;s11;s12;s11s12;;s8;s7;s15;s13s14s17;s16s18s19;s9;s10;s5s6;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:1.64,-4.8172,0;.8653,4.5117,0;-.8698,4.5143,0;-.0001,6.0156,0;1.0225,-5.6037,0;.1164,-4.261,0;1.0798,-3.9871,0;0,4.0104,0;.8697,5.5117,0;-.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;1.7372,6.0092,0;-1.7396,6.0207,0;.0812,-5.265,0;2.1397,-4.8352,0;1.298,4.261,0;-1.3024,4.2636,0;.0021,6.5156,0;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	CHEMBL5188759_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p0.sdf