CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197775 (2540669)

Formula C₂₀H₁₅N₅O₂S

MW 389.43

InChIKey VDATYKFPRZRLAI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.9974

PSA 119.1

MR 106.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.18024

PM7_Total_Energy_ev -4354.86702

PM7_Electronic_Energy_ev -35550.27473

PM7_Dipole_Debye 7.27197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 361.85

PM7_COSMO_Volue_cubic_ang 446.86

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.25945902864259

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

SMILES c1ccc(cc1)c2ccnc(n2)NC(=O)CSc3nnc(o3)c4ccccc4

Canonical_SMILES O=C(Nc1nccc(n1)c1ccccc1)CSc1nnc(o1)c1ccccc1

InChI 1/C20H15N5O2S/c26-17(13-28-20-25-24-18(27-20)15-9-5-2-6-10-15)23-19-21-12-11-16(22-19)14-7-3-1-4-8-14/h1-12H,13H2,(H,21,22,23,26)/f/h23H

InChI_3D 1S/C20H15N5O2S/c26-17(13-28-20-25-24-18(27-20)15-9-5-2-6-10-15)23-19-21-12-11-16(22-19)14-7-3-1-4-8-14/h1-12H,13H2,(H,21,22,23,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,13,14,15,19,16,17,18,21,22,25,23,24,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;s11s13;s14;;;;s19;s12d17;d15s17;d16;d18s23;s17s19;d19;s16s18;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s25;/rC:.8674,-3.508,0;9.7833,2.9537,0;-.0001,-3.0105,0;1.7349,-3.0105,0;9.3749,2.0408,0;9.2017,3.7672,0;-.0001,-2.0053,0;1.7349,-2.0053,0;8.3747,1.9405,0;8.2015,3.6668,0;;0,1.0051,0;.8674,-1.4976,0;7.783,2.7529,0;.8674,-.4976,0;6.788,2.6531,0;1.7348,1.0051,0;5.2047,2.9951,0;2.6052,2.5026,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;6.2822,1.7886,0;5.3033,2,0;2.6023,1.5026,0;1.7406,3.0051,0;6.1185,3.4021,0;4.3401,3.4976,0;.8674,-4.008,0;10.2808,3.0036,0;-.4328,-3.2611,0;2.1675,-3.2611,0;9.6675,1.6354,0;9.4078,4.2227,0;-.4338,-1.7566,0;2.1686,-1.7566,0;8.1706,1.484,0;7.9107,4.0735,0;-.4327,-.2506,0;-.4337,1.2538,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;

Duplicates CHEMBL5197775

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197775.sdf

Formula	C₂₀H₁₅N₅O₂S
MW	389.43
InChIKey	VDATYKFPRZRLAI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.9974
PSA	119.1
MR	106.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.18024
PM7_Total_Energy_ev	-4354.86702
PM7_Electronic_Energy_ev	-35550.27473
PM7_Dipole_Debye	7.27197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	361.85
PM7_COSMO_Volue_cubic_ang	446.86
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.25945902864259
OPENEYE_Name	2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-~{N}-(4-phenylpyrimidin-2-yl)acetamide
SMILES	c1ccc(cc1)c2ccnc(n2)NC(=O)CSc3nnc(o3)c4ccccc4
Canonical_SMILES	O=C(Nc1nccc(n1)c1ccccc1)CSc1nnc(o1)c1ccccc1
InChI	1/C20H15N5O2S/c26-17(13-28-20-25-24-18(27-20)15-9-5-2-6-10-15)23-19-21-12-11-16(22-19)14-7-3-1-4-8-14/h1-12H,13H2,(H,21,22,23,26)/f/h23H
InChI_3D	1S/C20H15N5O2S/c26-17(13-28-20-25-24-18(27-20)15-9-5-2-6-10-15)23-19-21-12-11-16(22-19)14-7-3-1-4-8-14/h1-12H,13H2,(H,21,22,23,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,13,14,15,19,16,17,18,21,22,25,23,24,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;s11s13;s14;;;;s19;s12d17;d15s17;d16;d18s23;s17s19;d19;s16s18;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s25;/rC:.8674,-3.508,0;9.7833,2.9537,0;-.0001,-3.0105,0;1.7349,-3.0105,0;9.3749,2.0408,0;9.2017,3.7672,0;-.0001,-2.0053,0;1.7349,-2.0053,0;8.3747,1.9405,0;8.2015,3.6668,0;;0,1.0051,0;.8674,-1.4976,0;7.783,2.7529,0;.8674,-.4976,0;6.788,2.6531,0;1.7348,1.0051,0;5.2047,2.9951,0;2.6052,2.5026,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;6.2822,1.7886,0;5.3033,2,0;2.6023,1.5026,0;1.7406,3.0051,0;6.1185,3.4021,0;4.3401,3.4976,0;.8674,-4.008,0;10.2808,3.0036,0;-.4328,-3.2611,0;2.1675,-3.2611,0;9.6675,1.6354,0;9.4078,4.2227,0;-.4338,-1.7566,0;2.1686,-1.7566,0;8.1706,1.484,0;7.9107,4.0735,0;-.4327,-.2506,0;-.4337,1.2538,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197775.sdf