CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189478_p0 (2531558)

Formula C₂₆H₃₂N₂S

MW 404.61

InChIKey BATRVKJFSHIXHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 6.23

logP 5.7395

PSA 34.72

MR 130.064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.97829

PM7_Total_Energy_ev -4173.64735

PM7_Electronic_Energy_ev -36114.68541

PM7_Dipole_Debye 2.94666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 458.2

PM7_COSMO_Volue_cubic_ang 531.91

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 2.310859045105566

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

SMILES c1ccc(cc1)c2ccc(cc2)CCN3CCC(CC3)CN(C)Cc4ccsc4

Canonical_SMILES CN(Cc1cscc1)CC1CCN(CC1)CCc1ccc(cc1)c1ccccc1

InChI 1/C26H32N2S/c1-27(20-24-14-18-29-21-24)19-23-12-16-28(17-13-23)15-11-22-7-9-26(10-8-22)25-5-3-2-4-6-25/h2-10,14,18,21,23H,11-13,15-17,19-20H2,1H3

InChI_3D 1S/C26H32N2S/c1-27(20-24-14-18-29-21-24)19-23-12-16-28(17-13-23)15-11-22-7-9-26(10-8-22)25-5-3-2-4-6-25/h2-10,14,18,21,23H,11-13,15-17,19-20H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,8,9,6,7,23,17,18,10,26,19,20,11,25,24,12,15,21,16,13,14,28,27,29/E:(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;;;s17;s18;s17s18;;s15;s16;s21;s23;s19s20s26;s22s24s25;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,10.0312,0;.8675,9.5337,0;-.8675,9.5337,0;.8675,8.5285,0;-.8675,8.5285,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,8.0208,0;0,7.0208,0;0,5.0104,0;1.0798,-3.9871,0;-.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;.0812,-5.265,0;0,10.5312,0;1.3001,9.7843,0;-1.3002,9.7843,0;1.3012,8.2798,0;-1.3013,8.2798,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;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 CHEMBL5189478_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p0.sdf

Formula	C₂₆H₃₂N₂S
MW	404.61
InChIKey	BATRVKJFSHIXHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	6.23
logP	5.7395
PSA	34.72
MR	130.064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.97829
PM7_Total_Energy_ev	-4173.64735
PM7_Electronic_Energy_ev	-36114.68541
PM7_Dipole_Debye	2.94666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	458.2
PM7_COSMO_Volue_cubic_ang	531.91
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	2.310859045105566
OPENEYE_Name	~{N}-methyl-~{N}-[[1-[2-(4-phenylphenyl)ethyl]-4-piperidyl]methyl]-1-(3-thienyl)methanamine
SMILES	c1ccc(cc1)c2ccc(cc2)CCN3CCC(CC3)CN(C)Cc4ccsc4
Canonical_SMILES	CN(Cc1cscc1)CC1CCN(CC1)CCc1ccc(cc1)c1ccccc1
InChI	1/C26H32N2S/c1-27(20-24-14-18-29-21-24)19-23-12-16-28(17-13-23)15-11-22-7-9-26(10-8-22)25-5-3-2-4-6-25/h2-10,14,18,21,23H,11-13,15-17,19-20H2,1H3
InChI_3D	1S/C26H32N2S/c1-27(20-24-14-18-29-21-24)19-23-12-16-28(17-13-23)15-11-22-7-9-26(10-8-22)25-5-3-2-4-6-25/h2-10,14,18,21,23H,11-13,15-17,19-20H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,8,9,6,7,23,17,18,10,26,19,20,11,25,24,12,15,21,16,13,14,28,27,29/E:(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;;;s17;s18;s17s18;;s15;s16;s21;s23;s19s20s26;s22s24s25;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,10.0312,0;.8675,9.5337,0;-.8675,9.5337,0;.8675,8.5285,0;-.8675,8.5285,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,8.0208,0;0,7.0208,0;0,5.0104,0;1.0798,-3.9871,0;-.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;.0812,-5.265,0;0,10.5312,0;1.3001,9.7843,0;-1.3002,9.7843,0;1.3012,8.2798,0;-1.3013,8.2798,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;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	CHEMBL5189478_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p0.sdf