CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191748 (2534087)

Formula C₂₂H₂₅N₃O₆S

MW 459.52

InChIKey YVJKZKNSMFFSNB-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 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.3433

PSA 140.27

MR 119.708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.12896

PM7_Total_Energy_ev -5542.95651

PM7_Electronic_Energy_ev -42647.41713

PM7_Dipole_Debye 5.75798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 478.13

PM7_COSMO_Volue_cubic_ang 524.46

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 3.7231678872326635

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

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

Canonical_SMILES ONC(=O)CCCCOc1cccc(c1)c1nnc(s1)c1cc(OC)c(c(c1)OC)OC

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

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

AuxInfo 1/1/N:16,17,18,20,21,1,2,3,19,22,4,5,6,7,8,9,10,11,15,12,13,14,23,24,25,26,27,28,29,30,31,32/E:(1,2)(12,13)(17,18)(28,29)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s7;s8;;;;;s15;s19;s20;s21;d13;d14s23;s15;d15;s25;s10s16;s11s17;s12s18;s9s22;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:2.1124,1.5971,0;1.1622,1.2853,0;2.8594,.9245,0;1.6985,-.3649,0;-2.7765,1.2873,0;-3.3119,-.363,0;.9515,.3077,0;-2.571,.3086,0;2.6563,-.0599,0;-3.7326,1.5975,0;-4.2681,-.0528,0;-4.4832,.9291,0;;-1.6198,0,0;8.1547,.8163,0;-3.1932,3.2435,0;-5.961,-.4186,0;-5.6427,2.2158,0;7.2036,.5073,0;6.2526,.1982,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;8.3625,1.7945,0;8.8978,.1473,0;9.3136,2.1036,0;-3.938,2.5762,0;-5.009,-.7244,0;-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;-2.4045,1.6215,0;-3.2071,-.8519,0;-2.8596,2.871,0;-3.5268,3.6159,0;-2.8208,3.5771,0;-6.114,-.8946,0;-5.8081,.0575,0;-6.4371,-.2657,0;-5.1537,2.3199,0;-6.1318,2.1116,0;-5.7469,2.7048,0;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;7.9909,2.1291,0;9.4175,2.5926,0;

Duplicates CHEMBL5191748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191748.sdf

Formula	C₂₂H₂₅N₃O₆S
MW	459.52
InChIKey	YVJKZKNSMFFSNB-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	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.3433
PSA	140.27
MR	119.708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.12896
PM7_Total_Energy_ev	-5542.95651
PM7_Electronic_Energy_ev	-42647.41713
PM7_Dipole_Debye	5.75798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	478.13
PM7_COSMO_Volue_cubic_ang	524.46
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	3.7231678872326635
OPENEYE_Name	5-[3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]pentanehydroxamic acid
SMILES	c1cc(cc(c1)OCCCCC(=O)NO)c2nnc(s2)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	ONC(=O)CCCCOc1cccc(c1)c1nnc(s1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C22H25N3O6S/c1-28-17-12-15(13-18(29-2)20(17)30-3)22-24-23-21(32-22)14-7-6-8-16(11-14)31-10-5-4-9-19(26)25-27/h6-8,11-13,27H,4-5,9-10H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H25N3O6S/c1-28-17-12-15(13-18(29-2)20(17)30-3)22-24-23-21(32-22)14-7-6-8-16(11-14)31-10-5-4-9-19(26)25-27/h6-8,11-13,27H,4-5,9-10H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:16,17,18,20,21,1,2,3,19,22,4,5,6,7,8,9,10,11,15,12,13,14,23,24,25,26,27,28,29,30,31,32/E:(1,2)(12,13)(17,18)(28,29)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s7;s8;;;;;s15;s19;s20;s21;d13;d14s23;s15;d15;s25;s10s16;s11s17;s12s18;s9s22;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:2.1124,1.5971,0;1.1622,1.2853,0;2.8594,.9245,0;1.6985,-.3649,0;-2.7765,1.2873,0;-3.3119,-.363,0;.9515,.3077,0;-2.571,.3086,0;2.6563,-.0599,0;-3.7326,1.5975,0;-4.2681,-.0528,0;-4.4832,.9291,0;;-1.6198,0,0;8.1547,.8163,0;-3.1932,3.2435,0;-5.961,-.4186,0;-5.6427,2.2158,0;7.2036,.5073,0;6.2526,.1982,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;8.3625,1.7945,0;8.8978,.1473,0;9.3136,2.1036,0;-3.938,2.5762,0;-5.009,-.7244,0;-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;-2.4045,1.6215,0;-3.2071,-.8519,0;-2.8596,2.871,0;-3.5268,3.6159,0;-2.8208,3.5771,0;-6.114,-.8946,0;-5.8081,.0575,0;-6.4371,-.2657,0;-5.1537,2.3199,0;-6.1318,2.1116,0;-5.7469,2.7048,0;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;7.9909,2.1291,0;9.4175,2.5926,0;
Duplicates	CHEMBL5191748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191748.sdf