CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194982_p7 (2537642)

Formula C₂₅H₂₉ClN₅OS

MW 483.05

InChIKey JWPXHXHFVGHCCQ-RWCFAROTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

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 4.36

logP 5.7739

PSA 90.8

MR 143.872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.1055

PM7_Total_Energy_ev -5125.15502

PM7_Electronic_Energy_ev -47129.27983

PM7_Dipole_Debye 21.60229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 485.44

PM7_COSMO_Volue_cubic_ang 571.13

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -7.135

PM7_Electronigativity_ev 7.135

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 7.412379877693652

OPENEYE_Name [4-[[4-(5-chloro-2-thienyl)-5-methyl-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)Cl)C

Canonical_SMILES Clc1ccc(s1)c1nc(ncc1C)Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH+]1CCCC1

InChI 1/C25H28ClN5OS/c1-17-16-27-25(29-23(17)21-8-9-22(26)33-21)28-19-6-4-18(5-7-19)24(32)31-14-10-20(11-15-31)30-12-2-3-13-30/h4-9,16,20H,2-3,10-15H2,1H3,(H,27,28,29)/p+1/fC25H29ClN5OS/h28,30H/q+1

InChI_3D 1S/C25H28ClN5OS/c1-17-16-27-25(29-23(17)21-8-9-22(26)33-21)28-19-6-4-18(5-7-19)24(32)31-14-10-20(11-15-31)30-12-2-3-13-30/h4-9,16,20H,2-3,10-15H2,1H3,(H,27,28,29)/p+1

AuxInfo 1/1/N:25,16,17,1,2,3,4,5,6,18,19,20,21,22,23,7,9,8,10,24,12,13,11,15,14,33,26,30,27,29,28,31,32/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;s9;d5s11;d6;;s8;;s16;;;s16;s17;s18;s19;s18s19;s9;s7d14;d11s14;s15s22s23;s20s21s24;s10s14;d15;s12s13;s13;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;s30;s29;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;.0567,-2.0829,0;.3657,-3.0355,0;0,1.0051,0;5.205,-.0101,0;;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-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;.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;1.6785,-2.0832,0;1.9536,-3.8484,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4186,-1.9276,0;.0712,-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;2.6037,2.0026,0;9.4498,2.3737,0;

Duplicates CHEMBL5194982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194982_p7.sdf

Formula	C₂₅H₂₉ClN₅OS
MW	483.05
InChIKey	JWPXHXHFVGHCCQ-RWCFAROTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
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	4.36
logP	5.7739
PSA	90.8
MR	143.872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.1055
PM7_Total_Energy_ev	-5125.15502
PM7_Electronic_Energy_ev	-47129.27983
PM7_Dipole_Debye	21.60229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	485.44
PM7_COSMO_Volue_cubic_ang	571.13
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-7.135
PM7_Electronigativity_ev	7.135
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	7.412379877693652
OPENEYE_Name	[4-[[4-(5-chloro-2-thienyl)-5-methyl-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)Cl)C
Canonical_SMILES	Clc1ccc(s1)c1nc(ncc1C)Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH+]1CCCC1
InChI	1/C25H28ClN5OS/c1-17-16-27-25(29-23(17)21-8-9-22(26)33-21)28-19-6-4-18(5-7-19)24(32)31-14-10-20(11-15-31)30-12-2-3-13-30/h4-9,16,20H,2-3,10-15H2,1H3,(H,27,28,29)/p+1/fC25H29ClN5OS/h28,30H/q+1
InChI_3D	1S/C25H28ClN5OS/c1-17-16-27-25(29-23(17)21-8-9-22(26)33-21)28-19-6-4-18(5-7-19)24(32)31-14-10-20(11-15-31)30-12-2-3-13-30/h4-9,16,20H,2-3,10-15H2,1H3,(H,27,28,29)/p+1
AuxInfo	1/1/N:25,16,17,1,2,3,4,5,6,18,19,20,21,22,23,7,9,8,10,24,12,13,11,15,14,33,26,30,27,29,28,31,32/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;s9;d5s11;d6;;s8;;s16;;;s16;s17;s18;s19;s18s19;s9;s7d14;d11s14;s15s22s23;s20s21s24;s10s14;d15;s12s13;s13;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;s30;s29;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;.0567,-2.0829,0;.3657,-3.0355,0;0,1.0051,0;5.205,-.0101,0;;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-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;.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;1.6785,-2.0832,0;1.9536,-3.8484,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4186,-1.9276,0;.0712,-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;2.6037,2.0026,0;9.4498,2.3737,0;
Duplicates	CHEMBL5194982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194982_p7.sdf