CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110901 (11800)

Formula C₂₁H₂₇N₃O₇S₂

MW 497.58

InChIKey VSZRGCMKCYLOIV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

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 1.41

logP 3.5307

PSA 150.08

MR 128.526

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.74156

PM7_Total_Energy_ev -5921.23008

PM7_Electronic_Energy_ev -52176.39939

PM7_Dipole_Debye 7.26185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 456.06

PM7_COSMO_Volue_cubic_ang 557.44

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.833512140338906

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

SMILES c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)S(=O)(=O)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)S(=O)(=O)C

InChI 1/C21H27N3O7S2/c1-15-6-4-5-7-17(15)14-31-18-8-10-19(11-9-18)33(29,30)24-13-12-23(32(3,27)28)16(2)20(24)21(25)22-26/h4-11,16,20,26H,12-14H2,1-3H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H27N3O7S2/c1-15-6-4-5-7-17(15)14-31-18-8-10-19(11-9-18)33(29,30)24-13-12-23(32(3,27)28)16(2)20(24)21(25)22-26/h4-11,16,20,26H,12-14H2,1-3H3,(H,22,25)/t16-,20+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,15,14,21,9,17,10,11,12,16,13,24,23,22,25,30,28,29,26,27,31,33,32/E:(8,9)(10,11)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s14;s13;s16;s9;s17;;s10;s14s16;s15s17;s13;d13;;;;;s24;s11s21;s12s22d26d27;s20s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s30;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;3.4729,-6.0106,0;2.5994,-6.508,0;.8674,-4.508,0;.8674,-2.4976,0;3.4585,.3023,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;2.0804,1.9435,0;.8674,4.2626,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;4.1006,-.4643,0;3.8014,1.2417,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,3.2626,0;-.1326,3.2626,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;.8674,3.2626,0;4.7735,-7.7632,0;3.4766,-8.5157,0;4.7768,-6.2638,0;2.1731,-7.7644,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;1.6113,2.1163,0;2.5496,1.7706,0;2.2533,2.4127,0;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL110901

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110901.sdf

Formula	C₂₁H₂₇N₃O₇S₂
MW	497.58
InChIKey	VSZRGCMKCYLOIV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
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	1.41
logP	3.5307
PSA	150.08
MR	128.526
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.74156
PM7_Total_Energy_ev	-5921.23008
PM7_Electronic_Energy_ev	-52176.39939
PM7_Dipole_Debye	7.26185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	456.06
PM7_COSMO_Volue_cubic_ang	557.44
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.833512140338906
OPENEYE_Name	(1~{R},2~{R},3~{S},4~{R})-3-methyl-4-methylsulfonyl-1-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-2-carbohydroxamic acid
SMILES	c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)S(=O)(=O)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)S(=O)(=O)C
InChI	1/C21H27N3O7S2/c1-15-6-4-5-7-17(15)14-31-18-8-10-19(11-9-18)33(29,30)24-13-12-23(32(3,27)28)16(2)20(24)21(25)22-26/h4-11,16,20,26H,12-14H2,1-3H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H27N3O7S2/c1-15-6-4-5-7-17(15)14-31-18-8-10-19(11-9-18)33(29,30)24-13-12-23(32(3,27)28)16(2)20(24)21(25)22-26/h4-11,16,20,26H,12-14H2,1-3H3,(H,22,25)/t16-,20+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,15,14,21,9,17,10,11,12,16,13,24,23,22,25,30,28,29,26,27,31,33,32/E:(8,9)(10,11)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s14;s13;s16;s9;s17;;s10;s14s16;s15s17;s13;d13;;;;;s24;s11s21;s12s22d26d27;s20s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s30;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;3.4729,-6.0106,0;2.5994,-6.508,0;.8674,-4.508,0;.8674,-2.4976,0;3.4585,.3023,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;2.0804,1.9435,0;.8674,4.2626,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;4.1006,-.4643,0;3.8014,1.2417,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,3.2626,0;-.1326,3.2626,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;.8674,3.2626,0;4.7735,-7.7632,0;3.4766,-8.5157,0;4.7768,-6.2638,0;2.1731,-7.7644,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;1.6113,2.1163,0;2.5496,1.7706,0;2.2533,2.4127,0;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL110901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110901.sdf