CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199030_p0 (2541975)

Formula C₂₀H₂₇FN₂S

MW 346.51

InChIKey QPSUWJDLXVUKCT-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 0

XLogP3 0

XLogP 4.51

logP 4.2116

PSA 34.72

MR 104.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.62068

PM7_Total_Energy_ev -3835.0758

PM7_Electronic_Energy_ev -29549.76505

PM7_Dipole_Debye 4.60889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 386.89

PM7_COSMO_Volue_cubic_ang 447.17

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.350716099678839

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

SMILES c1cc(cc(c1)F)CCN2CCC(CC2)CN(C)Cc3ccsc3

Canonical_SMILES CN(Cc1cscc1)CC1CCN(CC1)CCc1cccc(c1)F

InChI 1/C20H27FN2S/c1-22(15-19-8-12-24-16-19)14-18-6-10-23(11-7-18)9-5-17-3-2-4-20(21)13-17/h2-4,8,12-13,16,18H,5-7,9-11,14-15H2,1H3

InChI_3D 1S/C20H27FN2S/c1-22(15-19-8-12-24-16-19)14-18-6-10-23(11-7-18)9-5-17-3-2-4-20(21)13-17/h2-4,8,12-13,16,18H,5-7,9-11,14-15H2,1H3

AuxInfo 1/0/N:16,1,2,3,17,11,12,4,20,13,14,6,5,19,18,7,8,15,9,10,23,22,21,24/E:(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCNNFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s2d5;s4d7;d3s5;;;s11;s12;s11s12;;s8;s9;s15;s17;s13s14s20;s16s18s19;s10;s6s7;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:-.8697,6.5117,0;-.8653,5.5117,0;.0001,7.0156,0;1.64,-4.8172,0;.8698,5.5143,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;.8743,6.5194,0;-.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;1.7396,7.0207,0;.0812,-5.265,0;-1.3034,6.7604,0;-1.298,5.261,0;-.0021,7.5156,0;2.1397,-4.8352,0;1.3024,5.2636,0;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;.5,4.0104,0;-.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 CHEMBL5199030_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199030_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199030_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199030_p0.sdf

Formula	C₂₀H₂₇FN₂S
MW	346.51
InChIKey	QPSUWJDLXVUKCT-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	0
XLogP3	0
XLogP	4.51
logP	4.2116
PSA	34.72
MR	104.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.62068
PM7_Total_Energy_ev	-3835.0758
PM7_Electronic_Energy_ev	-29549.76505
PM7_Dipole_Debye	4.60889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	386.89
PM7_COSMO_Volue_cubic_ang	447.17
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.350716099678839
OPENEYE_Name	~{N}-[[1-[2-(3-fluorophenyl)ethyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1cc(cc(c1)F)CCN2CCC(CC2)CN(C)Cc3ccsc3
Canonical_SMILES	CN(Cc1cscc1)CC1CCN(CC1)CCc1cccc(c1)F
InChI	1/C20H27FN2S/c1-22(15-19-8-12-24-16-19)14-18-6-10-23(11-7-18)9-5-17-3-2-4-20(21)13-17/h2-4,8,12-13,16,18H,5-7,9-11,14-15H2,1H3
InChI_3D	1S/C20H27FN2S/c1-22(15-19-8-12-24-16-19)14-18-6-10-23(11-7-18)9-5-17-3-2-4-20(21)13-17/h2-4,8,12-13,16,18H,5-7,9-11,14-15H2,1H3
AuxInfo	1/0/N:16,1,2,3,17,11,12,4,20,13,14,6,5,19,18,7,8,15,9,10,23,22,21,24/E:(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCNNFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s2d5;s4d7;d3s5;;;s11;s12;s11s12;;s8;s9;s15;s17;s13s14s20;s16s18s19;s10;s6s7;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:-.8697,6.5117,0;-.8653,5.5117,0;.0001,7.0156,0;1.64,-4.8172,0;.8698,5.5143,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;.8743,6.5194,0;-.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;1.7396,7.0207,0;.0812,-5.265,0;-1.3034,6.7604,0;-1.298,5.261,0;-.0021,7.5156,0;2.1397,-4.8352,0;1.3024,5.2636,0;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;.5,4.0104,0;-.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	CHEMBL5199030_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199030_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199030_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199030_p0.sdf