CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193602 (2536112)

Formula C₂₃H₂₀ClN₅O₅S

MW 513.95

InChIKey MRTHYACQEKIDRS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 4.6766

PSA 146.79

MR 130.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.94994

PM7_Total_Energy_ev -5942.69675

PM7_Electronic_Energy_ev -54719.13987

PM7_Dipole_Debye 7.06721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 440.27

PM7_COSMO_Volue_cubic_ang 567.78

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.326942513709986

OPENEYE_Name ~{N}-[4-(4-chlorophenyl)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)Cl

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)Nc1nccc(n1)c1ccc(cc1)Cl

InChI 1/C23H20ClN5O5S/c1-31-17-10-14(11-18(32-2)20(17)33-3)21-28-29-23(34-21)35-12-19(30)27-22-25-9-8-16(26-22)13-4-6-15(24)7-5-13/h4-11H,12H2,1-3H3,(H,25,26,27,30)/f/h27H

InChI_3D 1S/C23H20ClN5O5S/c1-31-17-10-14(11-18(32-2)20(17)33-3)21-28-29-23(34-21)35-12-19(30)27-22-25-9-8-16(26-22)13-4-6-15(24)7-5-13/h4-11H,12H2,1-3H3,(H,25,26,27,30)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,8,6,7,23,9,10,14,15,11,12,19,13,16,17,18,35,24,25,28,26,27,29,31,32,33,30,34/E:(1,2)(4,5)(6,7)(10,11)(17,18)(31,32)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s7;s6;d7;d11s12;s3d4;s5s9;s10;;;;;;;s19;s8d17;d15s17;d16;d18s26;s17s19;d19;s16s18;s11s20;s12s21;s13s22;s18s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/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;7.0218,7.5493,0;5.6193,8.5707,0;6.6194,8.4704,0;.8674,-3.508,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;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;8.0159,7.4408,0;5.2109,9.4834,0;7.2081,9.2788,0;4.3401,3.4976,0;.8674,-4.508,0;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;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 CHEMBL5193602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193602.sdf

Formula	C₂₃H₂₀ClN₅O₅S
MW	513.95
InChIKey	MRTHYACQEKIDRS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	4.6766
PSA	146.79
MR	130.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.94994
PM7_Total_Energy_ev	-5942.69675
PM7_Electronic_Energy_ev	-54719.13987
PM7_Dipole_Debye	7.06721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	440.27
PM7_COSMO_Volue_cubic_ang	567.78
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.326942513709986
OPENEYE_Name	~{N}-[4-(4-chlorophenyl)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)Cl
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)Nc1nccc(n1)c1ccc(cc1)Cl
InChI	1/C23H20ClN5O5S/c1-31-17-10-14(11-18(32-2)20(17)33-3)21-28-29-23(34-21)35-12-19(30)27-22-25-9-8-16(26-22)13-4-6-15(24)7-5-13/h4-11H,12H2,1-3H3,(H,25,26,27,30)/f/h27H
InChI_3D	1S/C23H20ClN5O5S/c1-31-17-10-14(11-18(32-2)20(17)33-3)21-28-29-23(34-21)35-12-19(30)27-22-25-9-8-16(26-22)13-4-6-15(24)7-5-13/h4-11H,12H2,1-3H3,(H,25,26,27,30)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,8,6,7,23,9,10,14,15,11,12,19,13,16,17,18,35,24,25,28,26,27,29,31,32,33,30,34/E:(1,2)(4,5)(6,7)(10,11)(17,18)(31,32)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s7;s6;d7;d11s12;s3d4;s5s9;s10;;;;;;;s19;s8d17;d15s17;d16;d18s26;s17s19;d19;s16s18;s11s20;s12s21;s13s22;s18s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/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;7.0218,7.5493,0;5.6193,8.5707,0;6.6194,8.4704,0;.8674,-3.508,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;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;8.0159,7.4408,0;5.2109,9.4834,0;7.2081,9.2788,0;4.3401,3.4976,0;.8674,-4.508,0;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;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	CHEMBL5193602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193602.sdf