CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109326 (10011)

Formula C₂₄H₂₆N₄O₆S

MW 498.55

InChIKey IINBMMZSLVIMTL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 3.2766

PSA 137.52

MR 134.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.50763

PM7_Total_Energy_ev -5989.98528

PM7_Electronic_Energy_ev -54542.86905

PM7_Dipole_Debye 4.74093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 457.15

PM7_COSMO_Volue_cubic_ang 560.64

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.689537186091436

OPENEYE_Name (1~{S},2~{R},3~{S})-4-acetyl-3-methyl-1-[4-(4-quinolylmethoxy)phenyl]sulfonyl-piperazine-2-carbohydroxamic acid

SMILES c1ccc2c(c1)c(ccn2)COc3ccc(cc3)S(=O)(=O)N4CCN(C(C4C(=O)NO)C)C(=O)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccnc2c1cccc2)C(=O)C

InChI 1/C24H26N4O6S/c1-16-23(24(30)26-31)28(14-13-27(16)17(2)29)35(32,33)20-9-7-19(8-10-20)34-15-18-11-12-25-22-6-4-3-5-21(18)22/h3-12,16,23,31H,13-15H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H26N4O6S/c1-16-23(24(30)26-31)28(14-13-27(16)17(2)29)35(32,33)20-9-7-19(8-10-20)34-15-18-11-12-25-22-6-4-3-5-21(18)22/h3-12,16,23,31H,13-15H2,1-2H3,(H,26,30)/t16-,23+/m0/s1

AuxInfo 1/1/N:23,22,1,2,3,4,5,6,7,8,9,10,18,19,24,21,17,12,14,15,11,13,20,16,25,28,26,27,30,29,33,31,32,34,35/E:(7,8)(9,10)(32,33)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;d3;d9s11;d4s11;s5d6;s7d8;;;;s18;s16;s20;s17;s21;s12;d10s13;s17s18s21;s19s20;s16;d16;d17;;;s28;s14s24;s15s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s33;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;.8622,-2.4931,0;1.7213,-4.0005,0;-.0111,-2.9908,0;.848,-4.4982,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;1.724,-3.0004,0;-.0227,-3.9959,0;-3.7382,-3.1312,0;-4.3755,-6.4768,0;-2.6363,-6.4839,0;-1.7631,-5.9862,0;-2.6221,-4.479,0;-3.4953,-4.9767,0;-4.3811,-7.4768,0;-4.4817,-5.1411,0;2.5983,-1.5053,0;2.6125,1.5125,0;-3.5067,-5.9816,0;-1.7603,-4.9862,0;-3.3901,-2.1937,0;-4.7242,-3.2984,0;-5.2388,-5.972,0;-1.3866,-3.6223,0;-.3963,-5.3599,0;-4.0279,-1.4235,0;2.5927,-2.5053,0;-.8915,-4.4911,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;.8657,-1.9931,0;2.1533,-4.2522,0;-.442,-2.7371,0;.8466,-4.9982,0;3.9121,-.2597,0;3.9191,1.2491,0;-2.3163,-6.8681,0;-2.9584,-6.8664,0;-1.2704,-5.9012,0;-1.5943,-6.4569,0;-2.2979,-4.0984,0;-3.6628,-4.5056,0;-4.8811,-7.474,0;-3.8811,-7.4796,0;-4.3839,-7.9768,0;-4.5639,-4.6479,0;-4.3996,-5.6343,0;-4.9749,-5.2233,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-2.8972,-2.1101,0;-3.8539,-.9548,0;

Duplicates CHEMBL109326

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109326.sdf

Formula	C₂₄H₂₆N₄O₆S
MW	498.55
InChIKey	IINBMMZSLVIMTL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	3.2766
PSA	137.52
MR	134.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.50763
PM7_Total_Energy_ev	-5989.98528
PM7_Electronic_Energy_ev	-54542.86905
PM7_Dipole_Debye	4.74093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	457.15
PM7_COSMO_Volue_cubic_ang	560.64
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.689537186091436
OPENEYE_Name	(1~{S},2~{R},3~{S})-4-acetyl-3-methyl-1-[4-(4-quinolylmethoxy)phenyl]sulfonyl-piperazine-2-carbohydroxamic acid
SMILES	c1ccc2c(c1)c(ccn2)COc3ccc(cc3)S(=O)(=O)N4CCN(C(C4C(=O)NO)C)C(=O)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccnc2c1cccc2)C(=O)C
InChI	1/C24H26N4O6S/c1-16-23(24(30)26-31)28(14-13-27(16)17(2)29)35(32,33)20-9-7-19(8-10-20)34-15-18-11-12-25-22-6-4-3-5-21(18)22/h3-12,16,23,31H,13-15H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H26N4O6S/c1-16-23(24(30)26-31)28(14-13-27(16)17(2)29)35(32,33)20-9-7-19(8-10-20)34-15-18-11-12-25-22-6-4-3-5-21(18)22/h3-12,16,23,31H,13-15H2,1-2H3,(H,26,30)/t16-,23+/m0/s1
AuxInfo	1/1/N:23,22,1,2,3,4,5,6,7,8,9,10,18,19,24,21,17,12,14,15,11,13,20,16,25,28,26,27,30,29,33,31,32,34,35/E:(7,8)(9,10)(32,33)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;d3;d9s11;d4s11;s5d6;s7d8;;;;s18;s16;s20;s17;s21;s12;d10s13;s17s18s21;s19s20;s16;d16;d17;;;s28;s14s24;s15s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s33;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;.8622,-2.4931,0;1.7213,-4.0005,0;-.0111,-2.9908,0;.848,-4.4982,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;1.724,-3.0004,0;-.0227,-3.9959,0;-3.7382,-3.1312,0;-4.3755,-6.4768,0;-2.6363,-6.4839,0;-1.7631,-5.9862,0;-2.6221,-4.479,0;-3.4953,-4.9767,0;-4.3811,-7.4768,0;-4.4817,-5.1411,0;2.5983,-1.5053,0;2.6125,1.5125,0;-3.5067,-5.9816,0;-1.7603,-4.9862,0;-3.3901,-2.1937,0;-4.7242,-3.2984,0;-5.2388,-5.972,0;-1.3866,-3.6223,0;-.3963,-5.3599,0;-4.0279,-1.4235,0;2.5927,-2.5053,0;-.8915,-4.4911,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;.8657,-1.9931,0;2.1533,-4.2522,0;-.442,-2.7371,0;.8466,-4.9982,0;3.9121,-.2597,0;3.9191,1.2491,0;-2.3163,-6.8681,0;-2.9584,-6.8664,0;-1.2704,-5.9012,0;-1.5943,-6.4569,0;-2.2979,-4.0984,0;-3.6628,-4.5056,0;-4.8811,-7.474,0;-3.8811,-7.4796,0;-4.3839,-7.9768,0;-4.5639,-4.6479,0;-4.3996,-5.6343,0;-4.9749,-5.2233,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-2.8972,-2.1101,0;-3.8539,-.9548,0;
Duplicates	CHEMBL109326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109326.sdf