CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197512_p7 (2540386)

Formula C₂₈H₂₉ClN₅OS

MW 519.08

InChIKey OVVJTDCOSRWTDU-XRRSLBBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

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 1

XLogP3 0

XLogP 4.97

logP 6.6187

PSA 90.8

MR 156.412

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.95536

PM7_Total_Energy_ev -5493.4637

PM7_Electronic_Energy_ev -51695.1501

PM7_Dipole_Debye 26.8685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.203

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 514.06

PM7_COSMO_Volue_cubic_ang 610.25

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 10.203

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -6.9745

PM7_Electronigativity_ev 6.9745

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 7.533475336843735

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

SMILES c1ccc2c(c1)cc(s2)c3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)[NH+]6CCCC6)Cl

Canonical_SMILES O=C(c1ccc(cc1)Nc1ncc(c(n1)c1cc2c(s1)cccc2)Cl)N1CCC(CC1)[NH+]1CCCC1

InChI 1/C28H28ClN5OS/c29-23-18-30-28(32-26(23)25-17-20-5-1-2-6-24(20)36-25)31-21-9-7-19(8-10-21)27(35)34-15-11-22(12-16-34)33-13-3-4-14-33/h1-2,5-10,17-18,22H,3-4,11-16H2,(H,30,31,32)/p+1/fC28H29ClN5OS/h31,33H/q+1

InChI_3D 1S/C28H28ClN5OS/c29-23-18-30-28(32-26(23)25-17-20-5-1-2-6-24(20)36-25)31-21-9-7-19(8-10-21)27(35)34-15-11-22(12-16-34)33-13-3-4-14-33/h1-2,5-10,17-18,22H,3-4,11-16H2,(H,30,31,32)/p+1

AuxInfo 1/1/N:1,2,20,21,3,8,4,5,6,7,22,23,24,25,26,27,9,10,12,11,13,28,15,14,17,16,19,18,36,29,33,30,32,31,34,35/E:(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3s9;s4d5;s6d7;d8s11;d10;s15;d9s16;;s12;;s20;;;s20;s21;s22;s23;s22s23;s10d18;d16s18;s19s26s27;s24s25s28;s13s18;d19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s32;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.1442,-3.9153,0;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;;.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;.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;.0528,-2.0896,0;-.8653,-.5012,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;2.1577,-1.9352,0;-.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;2.6037,2.0026,0;9.4498,2.3737,0;

Duplicates CHEMBL5197512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197512_p7.sdf

Formula	C₂₈H₂₉ClN₅OS
MW	519.08
InChIKey	OVVJTDCOSRWTDU-XRRSLBBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
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	1
XLogP3	0
XLogP	4.97
logP	6.6187
PSA	90.8
MR	156.412
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.95536
PM7_Total_Energy_ev	-5493.4637
PM7_Electronic_Energy_ev	-51695.1501
PM7_Dipole_Debye	26.8685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.203
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	514.06
PM7_COSMO_Volue_cubic_ang	610.25
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	10.203
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-6.9745
PM7_Electronigativity_ev	6.9745
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	7.533475336843735
OPENEYE_Name	[4-[[4-(benzothiophen-2-yl)-5-chloro-pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)methanone
SMILES	c1ccc2c(c1)cc(s2)c3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)[NH+]6CCCC6)Cl
Canonical_SMILES	O=C(c1ccc(cc1)Nc1ncc(c(n1)c1cc2c(s1)cccc2)Cl)N1CCC(CC1)[NH+]1CCCC1
InChI	1/C28H28ClN5OS/c29-23-18-30-28(32-26(23)25-17-20-5-1-2-6-24(20)36-25)31-21-9-7-19(8-10-21)27(35)34-15-11-22(12-16-34)33-13-3-4-14-33/h1-2,5-10,17-18,22H,3-4,11-16H2,(H,30,31,32)/p+1/fC28H29ClN5OS/h31,33H/q+1
InChI_3D	1S/C28H28ClN5OS/c29-23-18-30-28(32-26(23)25-17-20-5-1-2-6-24(20)36-25)31-21-9-7-19(8-10-21)27(35)34-15-11-22(12-16-34)33-13-3-4-14-33/h1-2,5-10,17-18,22H,3-4,11-16H2,(H,30,31,32)/p+1
AuxInfo	1/1/N:1,2,20,21,3,8,4,5,6,7,22,23,24,25,26,27,9,10,12,11,13,28,15,14,17,16,19,18,36,29,33,30,32,31,34,35/E:(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3s9;s4d5;s6d7;d8s11;d10;s15;d9s16;;s12;;s20;;;s20;s21;s22;s23;s22s23;s10d18;d16s18;s19s26s27;s24s25s28;s13s18;d19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s32;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.1442,-3.9153,0;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;;.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;.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;.0528,-2.0896,0;-.8653,-.5012,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;2.1577,-1.9352,0;-.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;2.6037,2.0026,0;9.4498,2.3737,0;
Duplicates	CHEMBL5197512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197512_p7.sdf