CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189794 (2531916)

Formula C₂₀H₂₁N₃O₃S

MW 383.46

InChIKey IPFRCMMJEOZUIK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.8955

PSA 102.55

MR 104.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.91625

PM7_Total_Energy_ev -4359.93704

PM7_Electronic_Energy_ev -36263.5014

PM7_Dipole_Debye 8.87531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 369.11

PM7_COSMO_Volue_cubic_ang 473.31

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.1110199486408616

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

SMILES c1cc(cc(c1)OC)CCNC(=O)CSc2nnc(o2)c3ccc(cc3)C

Canonical_SMILES COc1cccc(c1)CCNC(=O)CSc1nnc(o1)c1ccc(cc1)C

InChI 1/C20H21N3O3S/c1-14-6-8-16(9-7-14)19-22-23-20(26-19)27-13-18(24)21-11-10-15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H21N3O3S/c1-14-6-8-16(9-7-14)19-22-23-20(26-19)27-13-18(24)21-11-10-15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)

AuxInfo 1/1/N:16,17,1,4,7,5,6,2,3,18,20,8,19,10,11,9,12,15,13,14,23,21,22,24,26,25,27/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s10;;s11;s15;s18;d13;d14s21;s15s20;d15;s13s14;s12s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-7.7745,-4.3756,0;1.1579,1.2862,0;1.6918,-.3647,0;-7.0287,-3.7094,0;2.1144,1.5955,0;2.6482,-.0554,0;-7.5665,-5.359,0;-5.869,-5.0001,0;.9515,.3077,0;2.8644,.9263,0;-6.077,-4.0166,0;-6.6127,-5.6763,0;;-1.6198,0,0;-4.0567,-1.0302,0;3.8159,1.2339,0;-7.1497,-7.323,0;-5.3341,-3.3472,0;-3.3139,-.3608,0;-4.5913,-2.6777,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;-6.4058,-6.6546,0;-2.571,.3086,0;-8.2496,-4.2199,0;.7863,1.6207,0;1.5864,-.8534,0;-7.1321,-3.2202,0;2.2176,2.0847,0;3.0183,-.3916,0;-7.9394,-5.6921,0;-5.3932,-5.1537,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-7.4839,-6.9511,0;-6.8155,-7.6949,0;-7.5216,-7.6572,0;-5.6689,-2.9757,0;-4.9994,-3.7186,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.3728,-2.1626,0;

Duplicates CHEMBL5189794

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189794.sdf

Formula	C₂₀H₂₁N₃O₃S
MW	383.46
InChIKey	IPFRCMMJEOZUIK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.8955
PSA	102.55
MR	104.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.91625
PM7_Total_Energy_ev	-4359.93704
PM7_Electronic_Energy_ev	-36263.5014
PM7_Dipole_Debye	8.87531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	369.11
PM7_COSMO_Volue_cubic_ang	473.31
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.1110199486408616
OPENEYE_Name	~{N}-[2-(3-methoxyphenyl)ethyl]-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(cc(c1)OC)CCNC(=O)CSc2nnc(o2)c3ccc(cc3)C
Canonical_SMILES	COc1cccc(c1)CCNC(=O)CSc1nnc(o1)c1ccc(cc1)C
InChI	1/C20H21N3O3S/c1-14-6-8-16(9-7-14)19-22-23-20(26-19)27-13-18(24)21-11-10-15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H21N3O3S/c1-14-6-8-16(9-7-14)19-22-23-20(26-19)27-13-18(24)21-11-10-15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
AuxInfo	1/1/N:16,17,1,4,7,5,6,2,3,18,20,8,19,10,11,9,12,15,13,14,23,21,22,24,26,25,27/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s10;;s11;s15;s18;d13;d14s21;s15s20;d15;s13s14;s12s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-7.7745,-4.3756,0;1.1579,1.2862,0;1.6918,-.3647,0;-7.0287,-3.7094,0;2.1144,1.5955,0;2.6482,-.0554,0;-7.5665,-5.359,0;-5.869,-5.0001,0;.9515,.3077,0;2.8644,.9263,0;-6.077,-4.0166,0;-6.6127,-5.6763,0;;-1.6198,0,0;-4.0567,-1.0302,0;3.8159,1.2339,0;-7.1497,-7.323,0;-5.3341,-3.3472,0;-3.3139,-.3608,0;-4.5913,-2.6777,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;-6.4058,-6.6546,0;-2.571,.3086,0;-8.2496,-4.2199,0;.7863,1.6207,0;1.5864,-.8534,0;-7.1321,-3.2202,0;2.2176,2.0847,0;3.0183,-.3916,0;-7.9394,-5.6921,0;-5.3932,-5.1537,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-7.4839,-6.9511,0;-6.8155,-7.6949,0;-7.5216,-7.6572,0;-5.6689,-2.9757,0;-4.9994,-3.7186,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.3728,-2.1626,0;
Duplicates	CHEMBL5189794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189794.sdf