CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198496 (2541419)

Formula C₂₄H₂₃N₅O₆S

MW 509.54

InChIKey KCUPSPWUXVFLOM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.55

logP 4.0318

PSA 156.02

MR 132.283

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.65328

PM7_Total_Energy_ev -6134.15292

PM7_Electronic_Energy_ev -58124.43732

PM7_Dipole_Debye 8.3072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 442

PM7_COSMO_Volue_cubic_ang 582.19

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 3.369171624713959

OPENEYE_Name ~{N}-[4-(4-methoxyphenyl)pyrimidin-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

SMILES c1cc(ccc1c2ccnc(n2)NC(=O)CSc3nnc(o3)c4cc(c(c(c4)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1ccnc(n1)NC(=O)CSc1nnc(o1)c1cc(OC)c(c(c1)OC)OC

InChI 1/C24H23N5O6S/c1-31-16-7-5-14(6-8-16)17-9-10-25-23(26-17)27-20(30)13-36-24-29-28-22(35-24)15-11-18(32-2)21(34-4)19(12-15)33-3/h5-12H,13H2,1-4H3,(H,25,26,27,30)/f/h27H

InChI_3D 1S/C24H23N5O6S/c1-31-16-7-5-14(6-8-16)17-9-10-25-23(26-17)27-20(30)13-36-24-29-28-22(35-24)15-11-18(32-2)21(34-4)19(12-15)33-3/h5-12H,13H2,1-4H3,(H,25,26,27,30)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,8,6,7,24,9,10,11,15,12,13,19,14,16,17,18,25,26,29,27,28,30,32,33,34,35,31,36/E:(2,3)(5,6)(7,8)(11,12)(18,19)(32,33)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s7;s3d4;s6;d7;d12s13;s5s9;s10;;;;;;;;s19;s8d17;d15s17;d16;d18s27;s17s19;d19;s16s18;s11s20;s12s21;s13s22;s14s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;6.4301,6.7367,0;5.0276,7.7581,0;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;.8674,-3.508,0;7.0218,7.5493,0;5.6193,8.5707,0;6.6194,8.4704,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;1.7334,-5.008,0;8.419,6.5256,0;4.2161,9.5861,0;8.2025,9.1732,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;3.8458,6.0369,0;3.5339,5.0852,0;2.6023,1.5026,0;1.7406,3.0051,0;5.1558,5.0808,0;.8674,-4.508,0;8.0159,7.4408,0;5.2109,9.4834,0;7.2081,9.2788,0;4.3401,3.4976,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;6.6323,6.2795,0;4.5303,7.8101,0;-.4337,1.2538,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;7.9614,6.3241,0;8.6205,6.068,0;8.8766,6.7272,0;4.1648,9.0887,0;4.2675,10.0835,0;3.7188,9.6374,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;

Duplicates CHEMBL5198496

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198496.sdf

Formula	C₂₄H₂₃N₅O₆S
MW	509.54
InChIKey	KCUPSPWUXVFLOM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.55
logP	4.0318
PSA	156.02
MR	132.283
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.65328
PM7_Total_Energy_ev	-6134.15292
PM7_Electronic_Energy_ev	-58124.43732
PM7_Dipole_Debye	8.3072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	442
PM7_COSMO_Volue_cubic_ang	582.19
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	3.369171624713959
OPENEYE_Name	~{N}-[4-(4-methoxyphenyl)pyrimidin-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(ccc1c2ccnc(n2)NC(=O)CSc3nnc(o3)c4cc(c(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1ccnc(n1)NC(=O)CSc1nnc(o1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C24H23N5O6S/c1-31-16-7-5-14(6-8-16)17-9-10-25-23(26-17)27-20(30)13-36-24-29-28-22(35-24)15-11-18(32-2)21(34-4)19(12-15)33-3/h5-12H,13H2,1-4H3,(H,25,26,27,30)/f/h27H
InChI_3D	1S/C24H23N5O6S/c1-31-16-7-5-14(6-8-16)17-9-10-25-23(26-17)27-20(30)13-36-24-29-28-22(35-24)15-11-18(32-2)21(34-4)19(12-15)33-3/h5-12H,13H2,1-4H3,(H,25,26,27,30)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,8,6,7,24,9,10,11,15,12,13,19,14,16,17,18,25,26,29,27,28,30,32,33,34,35,31,36/E:(2,3)(5,6)(7,8)(11,12)(18,19)(32,33)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s7;s3d4;s6;d7;d12s13;s5s9;s10;;;;;;;;s19;s8d17;d15s17;d16;d18s27;s17s19;d19;s16s18;s11s20;s12s21;s13s22;s14s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;6.4301,6.7367,0;5.0276,7.7581,0;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;.8674,-3.508,0;7.0218,7.5493,0;5.6193,8.5707,0;6.6194,8.4704,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;1.7334,-5.008,0;8.419,6.5256,0;4.2161,9.5861,0;8.2025,9.1732,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;3.8458,6.0369,0;3.5339,5.0852,0;2.6023,1.5026,0;1.7406,3.0051,0;5.1558,5.0808,0;.8674,-4.508,0;8.0159,7.4408,0;5.2109,9.4834,0;7.2081,9.2788,0;4.3401,3.4976,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;6.6323,6.2795,0;4.5303,7.8101,0;-.4337,1.2538,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;7.9614,6.3241,0;8.6205,6.068,0;8.8766,6.7272,0;4.1648,9.0887,0;4.2675,10.0835,0;3.7188,9.6374,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;
Duplicates	CHEMBL5198496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198496.sdf