CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185763_p7 (2527562)

Formula C₂₉H₃₂N₅OS

MW 498.66

InChIKey ISPSRVFVQHUHDF-GMQWTVMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 73

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 4.85

logP 6.3554

PSA 90.8

MR 156.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.27813

PM7_Total_Energy_ev -5390.31617

PM7_Electronic_Energy_ev -51133.01064

PM7_Dipole_Debye 25.072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 510.42

PM7_COSMO_Volue_cubic_ang 603.9

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 6.36

PM7_Global_Hardness_ev 3.18

PM7_Global_Softness_ev 0.31446540880503143

PM7_Chemical_Potential_ev -6.821

PM7_Electronigativity_ev 6.821

PM7_Back_Donation_Energy_ev -0.795

PM7_Electrophilicity_ev 7.315415251572327

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

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)[NH+]6CCCCC6

Canonical_SMILES O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)N1CCC(CC1)[NH+]1CCCCC1

InChI 1/C29H31N5OS/c35-28(34-18-13-24(14-19-34)33-16-4-1-5-17-33)21-8-10-23(11-9-21)31-29-30-15-12-25(32-29)27-20-22-6-2-3-7-26(22)36-27/h2-3,6-12,15,20,24H,1,4-5,13-14,16-19H2,(H,30,31,32)/p+1/fC29H32N5OS/h31,33H/q+1

InChI_3D 1S/C29H31N5OS/c35-28(34-18-13-24(14-19-34)33-16-4-1-5-17-33)21-8-10-23(11-9-21)31-29-30-15-12-25(32-29)27-20-22-6-2-3-7-26(22)36-27/h2-3,6-12,15,20,24H,1,4-5,13-14,16-19H2,(H,30,31,32)/p+1

AuxInfo 1/1/N:20,1,2,21,22,3,8,4,5,6,7,9,23,24,11,25,26,27,28,10,13,12,14,29,16,15,17,19,18,30,34,31,33,32,35,36/E:(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;s13;;s20;s20;;;s21;s22;s23;s24;s23s24;s11d18;d16s18;s19s27s28;s25s26s29;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s33;/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;11.6812,3.2453,0;11.6783,2.2453,0;10.8195,3.7529,0;9.3294,-.3919,0;8.4663,1.1132,0;10.8048,1.7478,0;9.9461,3.2554,0;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;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;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;11.8554,3.714,0;12.1732,3.1561,0;12.171,2.3302,0;11.847,1.7746,0;10.5007,4.1381,0;11.1439,4.1334,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.1247,1.3635,0;10.4827,1.3654,0;9.4529,3.1734,0;9.7787,3.7265,0;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;9.4426,2.3409,0;

Duplicates CHEMBL5185763_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p7.sdf

Formula	C₂₉H₃₂N₅OS
MW	498.66
InChIKey	ISPSRVFVQHUHDF-GMQWTVMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	73
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	4.85
logP	6.3554
PSA	90.8
MR	156.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.27813
PM7_Total_Energy_ev	-5390.31617
PM7_Electronic_Energy_ev	-51133.01064
PM7_Dipole_Debye	25.072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	510.42
PM7_COSMO_Volue_cubic_ang	603.9
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	6.36
PM7_Global_Hardness_ev	3.18
PM7_Global_Softness_ev	0.31446540880503143
PM7_Chemical_Potential_ev	-6.821
PM7_Electronigativity_ev	6.821
PM7_Back_Donation_Energy_ev	-0.795
PM7_Electrophilicity_ev	7.315415251572327
OPENEYE_Name	[4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ium-1-yl-1-piperidyl)methanone
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)[NH+]6CCCCC6
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)N1CCC(CC1)[NH+]1CCCCC1
InChI	1/C29H31N5OS/c35-28(34-18-13-24(14-19-34)33-16-4-1-5-17-33)21-8-10-23(11-9-21)31-29-30-15-12-25(32-29)27-20-22-6-2-3-7-26(22)36-27/h2-3,6-12,15,20,24H,1,4-5,13-14,16-19H2,(H,30,31,32)/p+1/fC29H32N5OS/h31,33H/q+1
InChI_3D	1S/C29H31N5OS/c35-28(34-18-13-24(14-19-34)33-16-4-1-5-17-33)21-8-10-23(11-9-21)31-29-30-15-12-25(32-29)27-20-22-6-2-3-7-26(22)36-27/h2-3,6-12,15,20,24H,1,4-5,13-14,16-19H2,(H,30,31,32)/p+1
AuxInfo	1/1/N:20,1,2,21,22,3,8,4,5,6,7,9,23,24,11,25,26,27,28,10,13,12,14,29,16,15,17,19,18,30,34,31,33,32,35,36/E:(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;s13;;s20;s20;;;s21;s22;s23;s24;s23s24;s11d18;d16s18;s19s27s28;s25s26s29;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s33;/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;11.6812,3.2453,0;11.6783,2.2453,0;10.8195,3.7529,0;9.3294,-.3919,0;8.4663,1.1132,0;10.8048,1.7478,0;9.9461,3.2554,0;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;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;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;11.8554,3.714,0;12.1732,3.1561,0;12.171,2.3302,0;11.847,1.7746,0;10.5007,4.1381,0;11.1439,4.1334,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.1247,1.3635,0;10.4827,1.3654,0;9.4529,3.1734,0;9.7787,3.7265,0;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;9.4426,2.3409,0;
Duplicates	CHEMBL5185763_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p7.sdf