CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185829_p7 (2527633)

Formula C₂₃H₂₇N₆OS

MW 435.57

InChIKey OMAMPRBIYBPBEM-YBLOOXIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.2071

PSA 103.69

MR 131.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.68677

PM7_Total_Energy_ev -4771.40518

PM7_Electronic_Energy_ev -41608.90897

PM7_Dipole_Debye 27.87362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.63

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 447.05

PM7_COSMO_Volue_cubic_ang 523.3

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 10.63

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -7.178

PM7_Electronigativity_ev 7.178

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 7.462874275782156

OPENEYE_Name (4-pyrrolidin-1-ium-1-yl-1-piperidyl)-[4-[(4-thiazol-2-ylpyrimidin-2-yl)amino]phenyl]methanone

SMILES c1cc(ccc1C(=O)N2CCC(CC2)[NH+]3CCCC3)Nc4nccc(n4)c5nccs5

Canonical_SMILES O=C(c1ccc(cc1)Nc1nccc(n1)c1nccs1)N1CCC(CC1)[NH+]1CCCC1

InChI 1/C23H26N6OS/c30-22(29-14-8-19(9-15-29)28-12-1-2-13-28)17-3-5-18(6-4-17)26-23-25-10-7-20(27-23)21-24-11-16-31-21/h3-7,10-11,16,19H,1-2,8-9,12-15H2,(H,25,26,27)/p+1/fC23H27N6OS/h26,28H/q+1

InChI_3D 1S/C23H26N6OS/c30-22(29-14-8-19(9-15-29)28-12-1-2-13-28)17-3-5-18(6-4-17)26-23-25-10-7-20(27-23)21-24-11-16-31-21/h3-7,10-11,16,19H,1-2,8-9,12-15H2,(H,25,26,27)/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,5,17,18,6,7,19,20,21,22,8,9,10,23,11,12,14,13,24,25,29,26,28,27,30,31/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;s11;;s9;;s15;;;s15;s16;s17;s18;s17s18;s7d12;s6d13;d11s13;s14s21s22;s19s20s23;s10s13;d14;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s28;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;1.369,-3.0399,0;.369,-3.0386,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;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;1.6772,-2.0871,0;.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;.0553,-2.0888,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;1.6629,-3.4444,0;.0758,-3.4436,0;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;2.6037,2.0026,0;9.4498,2.3737,0;

Duplicates CHEMBL5185829_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185829_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185829_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185829_p7.sdf

Formula	C₂₃H₂₇N₆OS
MW	435.57
InChIKey	OMAMPRBIYBPBEM-YBLOOXIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.2071
PSA	103.69
MR	131.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.68677
PM7_Total_Energy_ev	-4771.40518
PM7_Electronic_Energy_ev	-41608.90897
PM7_Dipole_Debye	27.87362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.63
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	447.05
PM7_COSMO_Volue_cubic_ang	523.3
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	10.63
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-7.178
PM7_Electronigativity_ev	7.178
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	7.462874275782156
OPENEYE_Name	(4-pyrrolidin-1-ium-1-yl-1-piperidyl)-[4-[(4-thiazol-2-ylpyrimidin-2-yl)amino]phenyl]methanone
SMILES	c1cc(ccc1C(=O)N2CCC(CC2)[NH+]3CCCC3)Nc4nccc(n4)c5nccs5
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nccc(n1)c1nccs1)N1CCC(CC1)[NH+]1CCCC1
InChI	1/C23H26N6OS/c30-22(29-14-8-19(9-15-29)28-12-1-2-13-28)17-3-5-18(6-4-17)26-23-25-10-7-20(27-23)21-24-11-16-31-21/h3-7,10-11,16,19H,1-2,8-9,12-15H2,(H,25,26,27)/p+1/fC23H27N6OS/h26,28H/q+1
InChI_3D	1S/C23H26N6OS/c30-22(29-14-8-19(9-15-29)28-12-1-2-13-28)17-3-5-18(6-4-17)26-23-25-10-7-20(27-23)21-24-11-16-31-21/h3-7,10-11,16,19H,1-2,8-9,12-15H2,(H,25,26,27)/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,5,17,18,6,7,19,20,21,22,8,9,10,23,11,12,14,13,24,25,29,26,28,27,30,31/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;s11;;s9;;s15;;;s15;s16;s17;s18;s17s18;s7d12;s6d13;d11s13;s14s21s22;s19s20s23;s10s13;d14;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s28;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;1.369,-3.0399,0;.369,-3.0386,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;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;1.6772,-2.0871,0;.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;.0553,-2.0888,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;1.6629,-3.4444,0;.0758,-3.4436,0;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;2.6037,2.0026,0;9.4498,2.3737,0;
Duplicates	CHEMBL5185829_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185829_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185829_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185829_p7.sdf