CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189478_p7 (2531559)

Formula C₂₆H₃₄N₂S

MW 406.63

InChIKey BATRVKJFSHIXHT-SIXMSVLZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 4.5366

PSA 37.12

MR 132.284

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 400.25666

PM7_Total_Energy_ev -4186.06915

PM7_Electronic_Energy_ev -37266.81734

PM7_Dipole_Debye 28.47247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.538

PM7_LUMO_Energy_ev -6.418

PM7_COSMO_Area_square_ang 459.9

PM7_COSMO_Volue_cubic_ang 541.21

PM7_Electron_Affinity_ev 6.418

PM7_Ionization_Energy_ev 12.538

PM7_Energy_Gap_ev 6.12

PM7_Global_Hardness_ev 3.06

PM7_Global_Softness_ev 0.32679738562091504

PM7_Chemical_Potential_ev -9.478

PM7_Electronigativity_ev 9.478

PM7_Back_Donation_Energy_ev -0.765

PM7_Electrophilicity_ev 14.67851045751634

OPENEYE_Name (~{R})-methyl-[[1-[2-(4-phenylphenyl)ethyl]piperidin-1-ium-4-yl]methyl]-(3-thienylmethyl)ammonium

SMILES c1ccc(cc1)c2ccc(cc2)CC[NH+]3CCC(CC3)C[NH+](C)Cc4ccsc4

Canonical_SMILES C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](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/p+2/fC26H34N2S/h27-28H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:-5.651,8.7181,0;-4.667,8.8966,0;-5.9939,7.7787,0;-4.0193,8.1278,0;-5.3462,7.01,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-4.3557,7.1806,0;-3.7114,6.4158,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-5.9731,9.1005,0;-4.4976,9.367,0;-6.4862,7.6916,0;-3.5274,8.2171,0;-5.5177,6.5403,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-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;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5189478_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p7.sdf

Formula	C₂₆H₃₄N₂S
MW	406.63
InChIKey	BATRVKJFSHIXHT-SIXMSVLZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	4.5366
PSA	37.12
MR	132.284
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	400.25666
PM7_Total_Energy_ev	-4186.06915
PM7_Electronic_Energy_ev	-37266.81734
PM7_Dipole_Debye	28.47247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.538
PM7_LUMO_Energy_ev	-6.418
PM7_COSMO_Area_square_ang	459.9
PM7_COSMO_Volue_cubic_ang	541.21
PM7_Electron_Affinity_ev	6.418
PM7_Ionization_Energy_ev	12.538
PM7_Energy_Gap_ev	6.12
PM7_Global_Hardness_ev	3.06
PM7_Global_Softness_ev	0.32679738562091504
PM7_Chemical_Potential_ev	-9.478
PM7_Electronigativity_ev	9.478
PM7_Back_Donation_Energy_ev	-0.765
PM7_Electrophilicity_ev	14.67851045751634
OPENEYE_Name	(~{R})-methyl-[[1-[2-(4-phenylphenyl)ethyl]piperidin-1-ium-4-yl]methyl]-(3-thienylmethyl)ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)CC[NH+]3CCC(CC3)C[NH+](C)Cc4ccsc4
Canonical_SMILES	C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](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/p+2/fC26H34N2S/h27-28H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:-5.651,8.7181,0;-4.667,8.8966,0;-5.9939,7.7787,0;-4.0193,8.1278,0;-5.3462,7.01,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-4.3557,7.1806,0;-3.7114,6.4158,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-5.9731,9.1005,0;-4.4976,9.367,0;-6.4862,7.6916,0;-3.5274,8.2171,0;-5.5177,6.5403,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-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;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5189478_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189478_p7.sdf