CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189909 (2532051)

Formula C₂₃H₂₇N₃O₆S

MW 473.54

InChIKey IXPDDPLZCUESIC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 6

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 4.82

logP 4.7334

PSA 140.27

MR 124.515

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.51889

PM7_Total_Energy_ev -5692.95991

PM7_Electronic_Energy_ev -44950.91538

PM7_Dipole_Debye 4.93497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 493.83

PM7_COSMO_Volue_cubic_ang 549.55

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.4730106355042016

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

SMILES c1cc(ccc1c2nnc(s2)c3cc(c(c(c3)OC)OC)OC)OCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCOc1ccc(cc1)c1nnc(s1)c1cc(OC)c(c(c1)OC)OC

InChI 1/C23H27N3O6S/c1-29-18-13-16(14-19(30-2)21(18)31-3)23-25-24-22(33-23)15-8-10-17(11-9-15)32-12-6-4-5-7-20(27)26-28/h8-11,13-14,28H,4-7,12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H27N3O6S/c1-29-18-13-16(14-19(30-2)21(18)31-3)23-25-24-22(33-23)15-8-10-17(11-9-15)32-12-6-4-5-7-20(27)26-28/h8-11,13-14,28H,4-7,12H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:16,17,18,21,20,22,19,1,2,3,4,23,5,6,7,8,9,10,11,15,12,13,14,24,25,26,27,28,29,30,31,32,33/E:(1,2)(8,9)(10,11)(13,14)(18,19)(29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8;;;;;s15;s19;s20;s21;s22;d13;d14s24;s15;d15;s26;s10s16;s11s17;s12s18;s9s23;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.7765,1.2873,0;-3.3119,-.363,0;.9515,.3077,0;-2.571,.3086,0;2.8644,.9263,0;-3.7326,1.5975,0;-4.2681,-.0528,0;-4.4832,.9291,0;;-1.6198,0,0;5.0715,7.1011,0;-3.1932,3.2435,0;-5.961,-.4186,0;-5.6427,2.2158,0;4.8623,6.1232,0;4.653,5.1454,0;4.4437,4.1675,0;4.2344,3.1896,0;4.0251,2.2118,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3293,7.7712,0;6.023,7.4088,0;4.5386,8.7491,0;-3.938,2.5762,0;-5.009,-.7244,0;-5.4344,1.2377,0;3.8159,1.2339,0;-.8125,.5908,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-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;5.3512,6.0186,0;4.3733,6.2279,0;5.1419,5.0407,0;4.1641,5.25,0;4.9326,4.0629,0;3.9548,4.2721,0;4.7233,3.085,0;3.7455,3.2943,0;4.5141,2.1071,0;3.5362,2.3164,0;3.8536,7.6174,0;4.1675,9.0842,0;

Duplicates CHEMBL5189909

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189909.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189909.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189909.sdf

Formula	C₂₃H₂₇N₃O₆S
MW	473.54
InChIKey	IXPDDPLZCUESIC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	6
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	4.82
logP	4.7334
PSA	140.27
MR	124.515
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.51889
PM7_Total_Energy_ev	-5692.95991
PM7_Electronic_Energy_ev	-44950.91538
PM7_Dipole_Debye	4.93497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	493.83
PM7_COSMO_Volue_cubic_ang	549.55
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.4730106355042016
OPENEYE_Name	6-[4-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]hexanehydroxamic acid
SMILES	c1cc(ccc1c2nnc(s2)c3cc(c(c(c3)OC)OC)OC)OCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCOc1ccc(cc1)c1nnc(s1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C23H27N3O6S/c1-29-18-13-16(14-19(30-2)21(18)31-3)23-25-24-22(33-23)15-8-10-17(11-9-15)32-12-6-4-5-7-20(27)26-28/h8-11,13-14,28H,4-7,12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H27N3O6S/c1-29-18-13-16(14-19(30-2)21(18)31-3)23-25-24-22(33-23)15-8-10-17(11-9-15)32-12-6-4-5-7-20(27)26-28/h8-11,13-14,28H,4-7,12H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:16,17,18,21,20,22,19,1,2,3,4,23,5,6,7,8,9,10,11,15,12,13,14,24,25,26,27,28,29,30,31,32,33/E:(1,2)(8,9)(10,11)(13,14)(18,19)(29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8;;;;;s15;s19;s20;s21;s22;d13;d14s24;s15;d15;s26;s10s16;s11s17;s12s18;s9s23;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.7765,1.2873,0;-3.3119,-.363,0;.9515,.3077,0;-2.571,.3086,0;2.8644,.9263,0;-3.7326,1.5975,0;-4.2681,-.0528,0;-4.4832,.9291,0;;-1.6198,0,0;5.0715,7.1011,0;-3.1932,3.2435,0;-5.961,-.4186,0;-5.6427,2.2158,0;4.8623,6.1232,0;4.653,5.1454,0;4.4437,4.1675,0;4.2344,3.1896,0;4.0251,2.2118,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3293,7.7712,0;6.023,7.4088,0;4.5386,8.7491,0;-3.938,2.5762,0;-5.009,-.7244,0;-5.4344,1.2377,0;3.8159,1.2339,0;-.8125,.5908,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-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;5.3512,6.0186,0;4.3733,6.2279,0;5.1419,5.0407,0;4.1641,5.25,0;4.9326,4.0629,0;3.9548,4.2721,0;4.7233,3.085,0;3.7455,3.2943,0;4.5141,2.1071,0;3.5362,2.3164,0;3.8536,7.6174,0;4.1675,9.0842,0;
Duplicates	CHEMBL5189909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189909.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189909.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189909.sdf