CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196152_p7 (2538908)

Formula C₂₆H₃₂N₅OS

MW 462.63

InChIKey DAJSSZXAHKUIRD-PJTOOHGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 5.4289

PSA 90.8

MR 143.828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.99547

PM7_Total_Energy_ev -5022.07086

PM7_Electronic_Energy_ev -46308.9579

PM7_Dipole_Debye 26.51727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.368

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 484.8

PM7_COSMO_Volue_cubic_ang 567.92

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 10.368

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -7.0075

PM7_Electronigativity_ev 7.0075

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 7.306212803154293

OPENEYE_Name [4-[[5-methyl-4-(5-methyl-2-thienyl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)methanone

SMILES c1cc(ccc1C(=O)N2CCC(CC2)[NH+]3CCCC3)Nc4ncc(c(n4)c5ccc(s5)C)C

Canonical_SMILES Cc1ccc(s1)c1nc(ncc1C)Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH+]1CCCC1

InChI 1/C26H31N5OS/c1-18-17-27-26(29-24(18)23-10-5-19(2)33-23)28-21-8-6-20(7-9-21)25(32)31-15-11-22(12-16-31)30-13-3-4-14-30/h5-10,17,22H,3-4,11-16H2,1-2H3,(H,27,28,29)/p+1/fC26H32N5OS/h28,30H/q+1

InChI_3D 1S/C26H31N5OS/c1-18-17-27-26(29-24(18)23-10-5-19(2)33-23)28-21-8-6-20(7-9-21)25(32)31-15-11-22(12-16-31)30-13-3-4-14-30/h5-10,17,22H,3-4,11-16H2,1-2H3,(H,27,28,29)/p+1

AuxInfo 1/1/N:25,26,16,17,6,1,2,3,4,5,18,19,20,21,22,23,7,9,13,8,10,24,12,11,15,14,27,31,28,30,29,32,33/E:(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;s9;d5s11;d6;;s8;;s16;;;s16;s17;s18;s19;s18s19;s9;s13;s7d14;d11s14;s15s22s23;s20s21s24;s10s14;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s31;s30;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;1.6781,-2.0829,0;1.3691,-3.0355,0;0,1.0051,0;5.205,-.0101,0;;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;.3675,-3.0383,0;1.7348,1.0051,0;6.718,-.8895,0;11.5331,2.5227,0;11.0683,3.4098,0;9.3294,-.3919,0;8.4663,1.1132,0;10.8323,1.8094,0;10.0805,3.2442,0;8.4575,-.892,0;7.5943,.6131,0;9.3294,.6082,0;-.8653,-.5012,0;-.2188,-3.8484,0;.8674,1.5126,0;1.7348,0,0;7.5855,-.392,0;9.9343,2.2503,0;2.6023,1.5026,0;6.7151,-1.8895,0;.0563,-2.0832,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;2.1534,-1.9276,0;1.6636,-3.4395,0;-.4337,1.2538,0;11.9496,2.7994,0;11.8515,2.1372,0;10.9341,3.8914,0;11.5331,3.5939,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.2243,1.499,0;10.5654,1.3866,0;9.5809,3.2652,0;10.0495,3.7432,0;8.7785,-1.2753,0;8.1365,-1.2753,0;7.1013,.5296,0;7.4256,1.0838,0;9.8217,.5204,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.1862,-4.1416,0;-.512,-4.2534,0;-.6239,-3.5552,0;2.6037,2.0026,0;9.4498,2.3737,0;

Duplicates CHEMBL5196152_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196152_p7.sdf

Formula	C₂₆H₃₂N₅OS
MW	462.63
InChIKey	DAJSSZXAHKUIRD-PJTOOHGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	5.4289
PSA	90.8
MR	143.828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.99547
PM7_Total_Energy_ev	-5022.07086
PM7_Electronic_Energy_ev	-46308.9579
PM7_Dipole_Debye	26.51727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.368
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	484.8
PM7_COSMO_Volue_cubic_ang	567.92
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	10.368
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-7.0075
PM7_Electronigativity_ev	7.0075
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	7.306212803154293
OPENEYE_Name	[4-[[5-methyl-4-(5-methyl-2-thienyl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)methanone
SMILES	c1cc(ccc1C(=O)N2CCC(CC2)[NH+]3CCCC3)Nc4ncc(c(n4)c5ccc(s5)C)C
Canonical_SMILES	Cc1ccc(s1)c1nc(ncc1C)Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH+]1CCCC1
InChI	1/C26H31N5OS/c1-18-17-27-26(29-24(18)23-10-5-19(2)33-23)28-21-8-6-20(7-9-21)25(32)31-15-11-22(12-16-31)30-13-3-4-14-30/h5-10,17,22H,3-4,11-16H2,1-2H3,(H,27,28,29)/p+1/fC26H32N5OS/h28,30H/q+1
InChI_3D	1S/C26H31N5OS/c1-18-17-27-26(29-24(18)23-10-5-19(2)33-23)28-21-8-6-20(7-9-21)25(32)31-15-11-22(12-16-31)30-13-3-4-14-30/h5-10,17,22H,3-4,11-16H2,1-2H3,(H,27,28,29)/p+1
AuxInfo	1/1/N:25,26,16,17,6,1,2,3,4,5,18,19,20,21,22,23,7,9,13,8,10,24,12,11,15,14,27,31,28,30,29,32,33/E:(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;s9;d5s11;d6;;s8;;s16;;;s16;s17;s18;s19;s18s19;s9;s13;s7d14;d11s14;s15s22s23;s20s21s24;s10s14;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s31;s30;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;1.6781,-2.0829,0;1.3691,-3.0355,0;0,1.0051,0;5.205,-.0101,0;;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;.3675,-3.0383,0;1.7348,1.0051,0;6.718,-.8895,0;11.5331,2.5227,0;11.0683,3.4098,0;9.3294,-.3919,0;8.4663,1.1132,0;10.8323,1.8094,0;10.0805,3.2442,0;8.4575,-.892,0;7.5943,.6131,0;9.3294,.6082,0;-.8653,-.5012,0;-.2188,-3.8484,0;.8674,1.5126,0;1.7348,0,0;7.5855,-.392,0;9.9343,2.2503,0;2.6023,1.5026,0;6.7151,-1.8895,0;.0563,-2.0832,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;2.1534,-1.9276,0;1.6636,-3.4395,0;-.4337,1.2538,0;11.9496,2.7994,0;11.8515,2.1372,0;10.9341,3.8914,0;11.5331,3.5939,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.2243,1.499,0;10.5654,1.3866,0;9.5809,3.2652,0;10.0495,3.7432,0;8.7785,-1.2753,0;8.1365,-1.2753,0;7.1013,.5296,0;7.4256,1.0838,0;9.8217,.5204,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.1862,-4.1416,0;-.512,-4.2534,0;-.6239,-3.5552,0;2.6037,2.0026,0;9.4498,2.3737,0;
Duplicates	CHEMBL5196152_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196152_p7.sdf