CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199734 (2542729)

Formula C₂₅H₃₁N₃O₆S

MW 501.6

InChIKey PCGRUAYWUPZACM-LBOYIXSDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 8

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 2

XLogP3 0

XLogP 5.81

logP 5.5136

PSA 140.27

MR 134.129

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.25909

PM7_Total_Energy_ev -5992.83325

PM7_Electronic_Energy_ev -48802.86323

PM7_Dipole_Debye 6.77017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 537.22

PM7_COSMO_Volue_cubic_ang 593.4

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.3415

PM7_Electronigativity_ev 5.3415

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.7049243280093496

OPENEYE_Name 8-[3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]octanehydroxamic acid

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

Canonical_SMILES ONC(=O)CCCCCCCOc1cccc(c1)c1nnc(s1)c1cc(OC)c(c(c1)OC)OC

InChI 1/C25H31N3O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)25-27-26-24(35-25)17-10-9-11-19(14-17)34-13-8-6-4-5-7-12-22(29)28-30/h9-11,14-16,30H,4-8,12-13H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H31N3O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)25-27-26-24(35-25)17-10-9-11-19(14-17)34-13-8-6-4-5-7-12-22(29)28-30/h9-11,14-16,30H,4-8,12-13H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:16,17,18,22,21,23,20,24,1,2,3,19,25,4,5,6,7,8,9,10,11,15,12,13,14,26,27,28,29,30,31,32,33,34,35/E:(1,2)(15,16)(20,21)(31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s7;s8;;;;;s15;s19;s20;s21;s22;s23;s24;d13;d14s26;s15;d15;s28;s10s16;s11s17;s12s18;s9s25;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;s24;s24;s25;s25;s28;s30;/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;11.0078,1.7435,0;-3.1932,3.2435,0;-5.961,-.4186,0;-5.6427,2.2158,0;10.0567,1.4345,0;9.1057,1.1254,0;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;11.2157,2.7217,0;11.751,1.0744,0;12.1667,3.0308,0;-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;10.2113,.959,0;9.9022,1.91,0;9.2602,.6499,0;8.9512,1.6009,0;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;10.8441,3.0562,0;12.2706,3.5198,0;

Duplicates CHEMBL5199734

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199734.sdf

Formula	C₂₅H₃₁N₃O₆S
MW	501.6
InChIKey	PCGRUAYWUPZACM-LBOYIXSDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	8
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	2
XLogP3	0
XLogP	5.81
logP	5.5136
PSA	140.27
MR	134.129
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.25909
PM7_Total_Energy_ev	-5992.83325
PM7_Electronic_Energy_ev	-48802.86323
PM7_Dipole_Debye	6.77017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	537.22
PM7_COSMO_Volue_cubic_ang	593.4
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.3415
PM7_Electronigativity_ev	5.3415
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.7049243280093496
OPENEYE_Name	8-[3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]octanehydroxamic acid
SMILES	c1cc(cc(c1)OCCCCCCCC(=O)NO)c2nnc(s2)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	ONC(=O)CCCCCCCOc1cccc(c1)c1nnc(s1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C25H31N3O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)25-27-26-24(35-25)17-10-9-11-19(14-17)34-13-8-6-4-5-7-12-22(29)28-30/h9-11,14-16,30H,4-8,12-13H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H31N3O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)25-27-26-24(35-25)17-10-9-11-19(14-17)34-13-8-6-4-5-7-12-22(29)28-30/h9-11,14-16,30H,4-8,12-13H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:16,17,18,22,21,23,20,24,1,2,3,19,25,4,5,6,7,8,9,10,11,15,12,13,14,26,27,28,29,30,31,32,33,34,35/E:(1,2)(15,16)(20,21)(31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s7;s8;;;;;s15;s19;s20;s21;s22;s23;s24;d13;d14s26;s15;d15;s28;s10s16;s11s17;s12s18;s9s25;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;s24;s24;s25;s25;s28;s30;/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;11.0078,1.7435,0;-3.1932,3.2435,0;-5.961,-.4186,0;-5.6427,2.2158,0;10.0567,1.4345,0;9.1057,1.1254,0;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;11.2157,2.7217,0;11.751,1.0744,0;12.1667,3.0308,0;-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;10.2113,.959,0;9.9022,1.91,0;9.2602,.6499,0;8.9512,1.6009,0;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;10.8441,3.0562,0;12.2706,3.5198,0;
Duplicates	CHEMBL5199734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199734.sdf