CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191031_p0 (2533305)

Formula C₂₀H₂₇FN₂S

MW 346.51

InChIKey KZELSPPSUQOMHT-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 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 3.96886

PM7_Total_Energy_ev -3835.01261

PM7_Electronic_Energy_ev -29889.54653

PM7_Dipole_Debye 4.08193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 384.62

PM7_COSMO_Volue_cubic_ang 444.58

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.2815170427268363

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

SMILES c1ccc(c(c1)CCN2CCC(CC2)CN(C)Cc3ccsc3)F

Canonical_SMILES CN(Cc1ccsc1)CC1CCN(CC1)CCc1ccccc1F

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

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

AuxInfo 1/0/N:16,1,2,3,4,11,12,17,5,13,14,20,6,19,18,7,15,9,8,10,23,22,21,24/E:(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCNNFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;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:-.8721,6.5105,0;-.0089,7.0155,0;-.872,5.5104,0;.8631,6.5155,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;.872,5.5104,0;-.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;1.7395,5.013,0;.0812,-5.265,0;-1.3058,6.7592,0;-.0111,7.5155,0;-1.3046,5.2598,0;1.2946,6.7681,0;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 CHEMBL5191031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p0.sdf

Formula	C₂₀H₂₇FN₂S
MW	346.51
InChIKey	KZELSPPSUQOMHT-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	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	3.96886
PM7_Total_Energy_ev	-3835.01261
PM7_Electronic_Energy_ev	-29889.54653
PM7_Dipole_Debye	4.08193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	384.62
PM7_COSMO_Volue_cubic_ang	444.58
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.2815170427268363
OPENEYE_Name	~{N}-[[1-[2-(2-fluorophenyl)ethyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1ccc(c(c1)CCN2CCC(CC2)CN(C)Cc3ccsc3)F
Canonical_SMILES	CN(Cc1ccsc1)CC1CCN(CC1)CCc1ccccc1F
InChI	1/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3
InChI_3D	1S/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,11,12,17,5,13,14,20,6,19,18,7,15,9,8,10,23,22,21,24/E:(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCNNFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;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:-.8721,6.5105,0;-.0089,7.0155,0;-.872,5.5104,0;.8631,6.5155,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;.872,5.5104,0;-.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;1.7395,5.013,0;.0812,-5.265,0;-1.3058,6.7592,0;-.0111,7.5155,0;-1.3046,5.2598,0;1.2946,6.7681,0;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	CHEMBL5191031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p0.sdf