CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189036 (2531066)

Formula C₁₉H₁₉N₃O₃S

MW 369.44

InChIKey WPMZFWNPCNJNEQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.3175

PSA 112.58

MR 100.232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.01336

PM7_Total_Energy_ev -4208.73523

PM7_Electronic_Energy_ev -29114.9336

PM7_Dipole_Debye 3.61501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 399.14

PM7_COSMO_Volue_cubic_ang 427.78

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.597092640580461

OPENEYE_Name 5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenoxy]pentanehydroxamic acid

SMILES c1ccc(cc1)c2nnc(s2)c3ccc(cc3)OCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCOc1ccc(cc1)c1nnc(s1)c1ccccc1

InChI 1/C19H19N3O3S/c23-17(22-24)8-4-5-13-25-16-11-9-15(10-12-16)19-21-20-18(26-19)14-6-2-1-3-7-14/h1-3,6-7,9-12,24H,4-5,8,13H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H19N3O3S/c23-17(22-24)8-4-5-13-25-16-11-9-15(10-12-16)19-21-20-18(26-19)14-6-2-1-3-7-14/h1-3,6-7,9-12,24H,4-5,8,13H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,17,18,4,5,16,6,7,8,9,19,10,11,12,15,13,14,20,21,22,23,24,25,26/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;;s15;s16;s17;s18;d13;d14s20;s15;d15;s22;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;1.7015,-.3615,0;1.1676,1.2893,0;-3.3119,-.363,0;-2.7765,1.2873,0;-4.2681,-.0528,0;-3.7326,1.5975,0;.9515,.3077,0;-2.571,.3086,0;-4.4832,.9291,0;;-1.6198,0,0;-9.1488,-2.1095,0;-8.4059,-1.44,0;-7.663,-.7706,0;-6.9202,-.1012,0;-6.1773,.5683,0;-.3118,-.9518,0;-1.3133,-.9518,0;-8.9405,-3.0875,0;-10.1,-1.8008,0;-9.6833,-3.757,0;-5.4344,1.2377,0;-.8125,.5908,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;1.5983,-.8508,0;.7975,1.6255,0;-3.2071,-.8519,0;-2.4045,1.6215,0;-4.6385,-.3886,0;-3.8353,2.0869,0;-8.7406,-1.0686,0;-8.0712,-1.8115,0;-7.9978,-.3992,0;-7.3283,-1.142,0;-7.2549,.2703,0;-6.5854,-.4726,0;-6.512,.9397,0;-5.8426,.1968,0;-8.4649,-3.2418,0;-9.5792,-4.246,0;

Duplicates CHEMBL5189036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189036.sdf

Formula	C₁₉H₁₉N₃O₃S
MW	369.44
InChIKey	WPMZFWNPCNJNEQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.3175
PSA	112.58
MR	100.232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.01336
PM7_Total_Energy_ev	-4208.73523
PM7_Electronic_Energy_ev	-29114.9336
PM7_Dipole_Debye	3.61501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	399.14
PM7_COSMO_Volue_cubic_ang	427.78
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.597092640580461
OPENEYE_Name	5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenoxy]pentanehydroxamic acid
SMILES	c1ccc(cc1)c2nnc(s2)c3ccc(cc3)OCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCOc1ccc(cc1)c1nnc(s1)c1ccccc1
InChI	1/C19H19N3O3S/c23-17(22-24)8-4-5-13-25-16-11-9-15(10-12-16)19-21-20-18(26-19)14-6-2-1-3-7-14/h1-3,6-7,9-12,24H,4-5,8,13H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H19N3O3S/c23-17(22-24)8-4-5-13-25-16-11-9-15(10-12-16)19-21-20-18(26-19)14-6-2-1-3-7-14/h1-3,6-7,9-12,24H,4-5,8,13H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,17,18,4,5,16,6,7,8,9,19,10,11,12,15,13,14,20,21,22,23,24,25,26/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;;s15;s16;s17;s18;d13;d14s20;s15;d15;s22;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;1.7015,-.3615,0;1.1676,1.2893,0;-3.3119,-.363,0;-2.7765,1.2873,0;-4.2681,-.0528,0;-3.7326,1.5975,0;.9515,.3077,0;-2.571,.3086,0;-4.4832,.9291,0;;-1.6198,0,0;-9.1488,-2.1095,0;-8.4059,-1.44,0;-7.663,-.7706,0;-6.9202,-.1012,0;-6.1773,.5683,0;-.3118,-.9518,0;-1.3133,-.9518,0;-8.9405,-3.0875,0;-10.1,-1.8008,0;-9.6833,-3.757,0;-5.4344,1.2377,0;-.8125,.5908,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;1.5983,-.8508,0;.7975,1.6255,0;-3.2071,-.8519,0;-2.4045,1.6215,0;-4.6385,-.3886,0;-3.8353,2.0869,0;-8.7406,-1.0686,0;-8.0712,-1.8115,0;-7.9978,-.3992,0;-7.3283,-1.142,0;-7.2549,.2703,0;-6.5854,-.4726,0;-6.512,.9397,0;-5.8426,.1968,0;-8.4649,-3.2418,0;-9.5792,-4.246,0;
Duplicates	CHEMBL5189036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189036.sdf