CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185763_p0 (2527561)

Formula C₂₉H₃₁N₅OS

MW 497.66

InChIKey ISPSRVFVQHUHDF-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 6.1412

PSA 89.6

MR 155.246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.28595

PM7_Total_Energy_ev -5382.76311

PM7_Electronic_Energy_ev -50961.99593

PM7_Dipole_Debye 5.77976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 510.18

PM7_COSMO_Volue_cubic_ang 600.32

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.3728058075601375

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

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCCC6

Canonical_SMILES O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)N1CCC(CC1)N1CCCCC1

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)/f/h31H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.6292,4.1368,0;11.2713,3.3701,0;9.6432,3.9698,0;9.3294,-.3919,0;8.4663,1.1132,0;10.9238,2.4269,0;9.2957,3.0265,0;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;10.4604,4.6074,0;11.0629,4.3855,0;11.5934,3.7525,0;11.7035,3.1189,0;9.1512,4.059,0;9.6461,4.4698,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.416,2.3391,0;10.9238,1.9269,0;8.9714,2.646,0;8.8642,3.2791,0;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;

Duplicates CHEMBL5185763_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p0.sdf

Formula	C₂₉H₃₁N₅OS
MW	497.66
InChIKey	ISPSRVFVQHUHDF-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	6.1412
PSA	89.6
MR	155.246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.28595
PM7_Total_Energy_ev	-5382.76311
PM7_Electronic_Energy_ev	-50961.99593
PM7_Dipole_Debye	5.77976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	510.18
PM7_COSMO_Volue_cubic_ang	600.32
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.3728058075601375
OPENEYE_Name	[4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(1-piperidyl)-1-piperidyl]methanone
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCCC6
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)N1CCC(CC1)N1CCCCC1
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)/f/h31H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.6292,4.1368,0;11.2713,3.3701,0;9.6432,3.9698,0;9.3294,-.3919,0;8.4663,1.1132,0;10.9238,2.4269,0;9.2957,3.0265,0;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;10.4604,4.6074,0;11.0629,4.3855,0;11.5934,3.7525,0;11.7035,3.1189,0;9.1512,4.059,0;9.6461,4.4698,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.416,2.3391,0;10.9238,1.9269,0;8.9714,2.646,0;8.8642,3.2791,0;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;
Duplicates	CHEMBL5185763_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185763_p0.sdf