CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188245 (2530209)

Formula C₂₂H₂₅N₃O₆S

MW 459.52

InChIKey HJPNZNWBGFUSEB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.4304

PSA 151.27

MR 120.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.15926

PM7_Total_Energy_ev -5543.3937

PM7_Electronic_Energy_ev -43003.38654

PM7_Dipole_Debye 4.36009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 476.85

PM7_COSMO_Volue_cubic_ang 525.01

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.738858168058455

OPENEYE_Name 6-[3-[5-(3-hydroxy-4,5-dimethoxy-phenyl)-1,3,4-thiadiazol-2-yl]phenoxy]hexanehydroxamic acid

SMILES c1cc(cc(c1)OCCCCCC(=O)NO)c2nnc(s2)c3cc(c(c(c3)OC)OC)O

Canonical_SMILES ONC(=O)CCCCCOc1cccc(c1)c1nnc(s1)c1cc(O)c(c(c1)OC)OC

InChI 1/C22H25N3O6S/c1-29-18-13-15(12-17(26)20(18)30-2)22-24-23-21(32-22)14-7-6-8-16(11-14)31-10-5-3-4-9-19(27)25-28/h6-8,11-13,26,28H,3-5,9-10H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H25N3O6S/c1-29-18-13-15(12-17(26)20(18)30-2)22-24-23-21(32-22)14-7-6-8-16(11-14)31-10-5-3-4-9-19(27)25-28/h6-8,11-13,26,28H,3-5,9-10H2,1-2H3,(H,25,27)

AuxInfo 1/1/N:16,17,20,19,21,1,2,3,18,22,4,5,6,7,8,9,10,11,15,12,13,14,23,24,25,27,26,28,29,30,31,32/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s7;s8;;;;s15;s18;s19;s20;s21;d13;d14s23;s15;d15;s10;s25;s11s16;s12s17;s9s22;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s28;/rC:2.1124,1.5971,0;1.1622,1.2853,0;2.8594,.9245,0;1.6985,-.3649,0;-3.3119,-.363,0;-2.7765,1.2873,0;.9515,.3077,0;-2.571,.3086,0;2.6563,-.0599,0;-4.2681,-.0528,0;-3.7326,1.5975,0;-4.4832,.9291,0;;-1.6198,0,0;9.1057,1.1254,0;-3.1932,3.2435,0;-6.1773,.5683,0;8.1547,.8163,0;7.2036,.5073,0;6.2526,.1982,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;9.3136,2.1036,0;9.8489,.4563,0;-5.009,-.7244,0;10.2646,2.4126,0;-3.938,2.5762,0;-5.4344,1.2377,0;3.3995,-.729,0;-.8125,.5908,0;2.2156,2.0863,0;.7906,1.6198,0;3.3345,1.0805,0;1.5932,-.8537,0;-3.2071,-.8519,0;-2.4045,1.6215,0;-2.8596,2.871,0;-3.5268,3.6159,0;-2.8208,3.5771,0;-5.8426,.1968,0;-6.512,.9397,0;-6.5487,.2336,0;8.3092,.3408,0;8.0001,1.2919,0;7.3582,.0318,0;7.0491,.9828,0;6.4071,-.2773,0;6.0981,.6737,0;5.4561,-.5864,0;5.147,.3647,0;4.505,-.8954,0;4.196,.0556,0;8.942,2.4381,0;-4.9034,-1.2131,0;10.3685,2.9017,0;

Duplicates CHEMBL5188245

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188245.sdf

Formula	C₂₂H₂₅N₃O₆S
MW	459.52
InChIKey	HJPNZNWBGFUSEB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.4304
PSA	151.27
MR	120.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.15926
PM7_Total_Energy_ev	-5543.3937
PM7_Electronic_Energy_ev	-43003.38654
PM7_Dipole_Debye	4.36009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	476.85
PM7_COSMO_Volue_cubic_ang	525.01
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.738858168058455
OPENEYE_Name	6-[3-[5-(3-hydroxy-4,5-dimethoxy-phenyl)-1,3,4-thiadiazol-2-yl]phenoxy]hexanehydroxamic acid
SMILES	c1cc(cc(c1)OCCCCCC(=O)NO)c2nnc(s2)c3cc(c(c(c3)OC)OC)O
Canonical_SMILES	ONC(=O)CCCCCOc1cccc(c1)c1nnc(s1)c1cc(O)c(c(c1)OC)OC
InChI	1/C22H25N3O6S/c1-29-18-13-15(12-17(26)20(18)30-2)22-24-23-21(32-22)14-7-6-8-16(11-14)31-10-5-3-4-9-19(27)25-28/h6-8,11-13,26,28H,3-5,9-10H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H25N3O6S/c1-29-18-13-15(12-17(26)20(18)30-2)22-24-23-21(32-22)14-7-6-8-16(11-14)31-10-5-3-4-9-19(27)25-28/h6-8,11-13,26,28H,3-5,9-10H2,1-2H3,(H,25,27)
AuxInfo	1/1/N:16,17,20,19,21,1,2,3,18,22,4,5,6,7,8,9,10,11,15,12,13,14,23,24,25,27,26,28,29,30,31,32/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s7;s8;;;;s15;s18;s19;s20;s21;d13;d14s23;s15;d15;s10;s25;s11s16;s12s17;s9s22;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s28;/rC:2.1124,1.5971,0;1.1622,1.2853,0;2.8594,.9245,0;1.6985,-.3649,0;-3.3119,-.363,0;-2.7765,1.2873,0;.9515,.3077,0;-2.571,.3086,0;2.6563,-.0599,0;-4.2681,-.0528,0;-3.7326,1.5975,0;-4.4832,.9291,0;;-1.6198,0,0;9.1057,1.1254,0;-3.1932,3.2435,0;-6.1773,.5683,0;8.1547,.8163,0;7.2036,.5073,0;6.2526,.1982,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;9.3136,2.1036,0;9.8489,.4563,0;-5.009,-.7244,0;10.2646,2.4126,0;-3.938,2.5762,0;-5.4344,1.2377,0;3.3995,-.729,0;-.8125,.5908,0;2.2156,2.0863,0;.7906,1.6198,0;3.3345,1.0805,0;1.5932,-.8537,0;-3.2071,-.8519,0;-2.4045,1.6215,0;-2.8596,2.871,0;-3.5268,3.6159,0;-2.8208,3.5771,0;-5.8426,.1968,0;-6.512,.9397,0;-6.5487,.2336,0;8.3092,.3408,0;8.0001,1.2919,0;7.3582,.0318,0;7.0491,.9828,0;6.4071,-.2773,0;6.0981,.6737,0;5.4561,-.5864,0;5.147,.3647,0;4.505,-.8954,0;4.196,.0556,0;8.942,2.4381,0;-4.9034,-1.2131,0;10.3685,2.9017,0;
Duplicates	CHEMBL5188245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188245.sdf