CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110211 (11031)

Formula C₂₁H₂₆N₄O₆S

MW 462.52

InChIKey HEJQAFMDGAOYSZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

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 0.3

logP 2.4318

PSA 137.52

MR 122.364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.85334

PM7_Total_Energy_ev -5622.15085

PM7_Electronic_Energy_ev -49485.48991

PM7_Dipole_Debye 6.45163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 429.14

PM7_COSMO_Volue_cubic_ang 527.13

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 2.9604176345105477

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

SMILES c1cc(c(nc1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1cccnc1C)C(=O)C

InChI 1/C21H26N4O6S/c1-14-17(5-4-10-22-14)13-31-18-6-8-19(9-7-18)32(29,30)25-12-11-24(16(3)26)15(2)20(25)21(27)23-28/h4-10,15,20,28H,11-13H2,1-3H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H26N4O6S/c1-14-17(5-4-10-22-14)13-31-18-6-8-19(9-7-18)32(29,30)25-12-11-24(16(3)26)15(2)20(25)21(27)23-28/h4-10,15,20,28H,11-13H2,1-3H3,(H,23,27)/t15-,20+/m0/s1

AuxInfo 1/1/N:18,20,19,1,2,3,4,5,6,7,14,15,21,11,17,13,8,9,10,16,12,22,25,23,24,27,26,30,28,29,31,32/E:(6,7)(8,9)(29,30)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;;;;s14;s12;s16;s11;s13;s17;s8;d7s11;s13s14s17;s15s16;s12;d12;d13;;;s25;s9s21;s10s24d28d29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s30;/rC:-.8675,.4975,0;;4.1124,.6178,0;4.9777,-.886,0;4.9836,1.1192,0;5.8489,-.3847,0;-.8675,1.5027,0;.8675,.4975,0;4.1138,-.3822,0;5.8563,.6205,0;.8675,1.5027,0;9.5754,-.2289,0;10.849,3.4933,0;8.4597,3.1192,0;7.5885,2.6179,0;8.4537,1.1143,0;9.3249,1.6156,0;2.3856,2.3732,0;10.8504,4.4933,0;11.0499,1.9103,0;2.3818,-.3797,0;0,2.0104,0;9.3322,2.6205,0;7.5898,1.618,0;9.2312,-1.1678,0;10.5607,-.0576,0;11.7143,2.9921,0;6.2243,1.986,0;7.2218,.2525,0;9.8722,-1.9354,0;3.2471,-.881,0;6.7231,1.1192,0;-1.3001,.2469,0;0,-.5,0;3.6794,.8678,0;4.9762,-1.386,0;4.9829,1.6192,0;6.2809,-.6366,0;-1.3012,1.7514,0;8.1381,3.5021,0;8.7802,3.503,0;7.0962,2.5309,0;7.4178,3.0879,0;8.1311,.7323,0;9.4943,1.1452,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;11.3504,4.4926,0;10.3504,4.4941,0;10.8512,4.9933,0;10.9657,2.4032,0;11.1341,1.4175,0;11.5428,1.9945,0;2.1311,-.8123,0;2.6324,.053,0;8.7386,-1.2535,0;9.7,-2.4048,0;

Duplicates CHEMBL110211

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110211.sdf

Formula	C₂₁H₂₆N₄O₆S
MW	462.52
InChIKey	HEJQAFMDGAOYSZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
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	0.3
logP	2.4318
PSA	137.52
MR	122.364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.85334
PM7_Total_Energy_ev	-5622.15085
PM7_Electronic_Energy_ev	-49485.48991
PM7_Dipole_Debye	6.45163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	429.14
PM7_COSMO_Volue_cubic_ang	527.13
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	2.9604176345105477
OPENEYE_Name	(1~{S},2~{R},3~{S})-4-acetyl-3-methyl-1-[4-[(2-methyl-3-pyridyl)methoxy]phenyl]sulfonyl-piperazine-2-carbohydroxamic acid
SMILES	c1cc(c(nc1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1cccnc1C)C(=O)C
InChI	1/C21H26N4O6S/c1-14-17(5-4-10-22-14)13-31-18-6-8-19(9-7-18)32(29,30)25-12-11-24(16(3)26)15(2)20(25)21(27)23-28/h4-10,15,20,28H,11-13H2,1-3H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H26N4O6S/c1-14-17(5-4-10-22-14)13-31-18-6-8-19(9-7-18)32(29,30)25-12-11-24(16(3)26)15(2)20(25)21(27)23-28/h4-10,15,20,28H,11-13H2,1-3H3,(H,23,27)/t15-,20+/m0/s1
AuxInfo	1/1/N:18,20,19,1,2,3,4,5,6,7,14,15,21,11,17,13,8,9,10,16,12,22,25,23,24,27,26,30,28,29,31,32/E:(6,7)(8,9)(29,30)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;;;;s14;s12;s16;s11;s13;s17;s8;d7s11;s13s14s17;s15s16;s12;d12;d13;;;s25;s9s21;s10s24d28d29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s30;/rC:-.8675,.4975,0;;4.1124,.6178,0;4.9777,-.886,0;4.9836,1.1192,0;5.8489,-.3847,0;-.8675,1.5027,0;.8675,.4975,0;4.1138,-.3822,0;5.8563,.6205,0;.8675,1.5027,0;9.5754,-.2289,0;10.849,3.4933,0;8.4597,3.1192,0;7.5885,2.6179,0;8.4537,1.1143,0;9.3249,1.6156,0;2.3856,2.3732,0;10.8504,4.4933,0;11.0499,1.9103,0;2.3818,-.3797,0;0,2.0104,0;9.3322,2.6205,0;7.5898,1.618,0;9.2312,-1.1678,0;10.5607,-.0576,0;11.7143,2.9921,0;6.2243,1.986,0;7.2218,.2525,0;9.8722,-1.9354,0;3.2471,-.881,0;6.7231,1.1192,0;-1.3001,.2469,0;0,-.5,0;3.6794,.8678,0;4.9762,-1.386,0;4.9829,1.6192,0;6.2809,-.6366,0;-1.3012,1.7514,0;8.1381,3.5021,0;8.7802,3.503,0;7.0962,2.5309,0;7.4178,3.0879,0;8.1311,.7323,0;9.4943,1.1452,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;11.3504,4.4926,0;10.3504,4.4941,0;10.8512,4.9933,0;10.9657,2.4032,0;11.1341,1.4175,0;11.5428,1.9945,0;2.1311,-.8123,0;2.6324,.053,0;8.7386,-1.2535,0;9.7,-2.4048,0;
Duplicates	CHEMBL110211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110211.sdf