CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110576 (11437)

Formula C₂₂H₂₇N₃O₆S

MW 461.53

InChIKey SBPPAFQZTZUQSW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.0368

PSA 124.63

MR 124.569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.98796

PM7_Total_Energy_ev -5572.39102

PM7_Electronic_Energy_ev -49395.55951

PM7_Dipole_Debye 7.20763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 433.39

PM7_COSMO_Volue_cubic_ang 534.15

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.882738156964412

OPENEYE_Name (1~{S},2~{R},3~{S})-4-acetyl-3-methyl-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)C(=O)C

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

InChI 1/C22H27N3O6S/c1-15-6-4-5-7-18(15)14-31-19-8-10-20(11-9-19)32(29,30)25-13-12-24(17(3)26)16(2)21(25)22(27)23-28/h4-11,16,21,28H,12-14H2,1-3H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H27N3O6S/c1-15-6-4-5-7-18(15)14-31-19-8-10-20(11-9-19)32(29,30)25-13-12-24(17(3)26)16(2)21(25)22(27)23-28/h4-11,16,21,28H,12-14H2,1-3H3,(H,23,27)/t16-,21+/m0/s1

AuxInfo 1/1/N:19,21,20,1,2,3,4,5,6,7,8,15,16,22,9,18,14,10,11,12,17,13,25,23,24,27,26,30,28,29,31,32/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s9;s14;s18;s10;s14s15s18;s16s17;s13;d13;d14;;;s25;s11s22;s12s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;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;.8674,3.2626,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;.0014,3.7626,0;2.3397,2.6472,0;1.7334,-6.008,0;.8674,1.5126,0;.8674,-.4976,0;4.1006,-.4643,0;3.8014,1.2417,0;1.7334,3.7626,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;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;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;-.2486,3.3296,0;-.4316,4.0126,0;.2514,4.1956,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL110576

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110576.sdf

Formula	C₂₂H₂₇N₃O₆S
MW	461.53
InChIKey	SBPPAFQZTZUQSW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.0368
PSA	124.63
MR	124.569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.98796
PM7_Total_Energy_ev	-5572.39102
PM7_Electronic_Energy_ev	-49395.55951
PM7_Dipole_Debye	7.20763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	433.39
PM7_COSMO_Volue_cubic_ang	534.15
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.882738156964412
OPENEYE_Name	(1~{S},2~{R},3~{S})-4-acetyl-3-methyl-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)C(=O)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)C(=O)C
InChI	1/C22H27N3O6S/c1-15-6-4-5-7-18(15)14-31-19-8-10-20(11-9-19)32(29,30)25-13-12-24(17(3)26)16(2)21(25)22(27)23-28/h4-11,16,21,28H,12-14H2,1-3H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H27N3O6S/c1-15-6-4-5-7-18(15)14-31-19-8-10-20(11-9-19)32(29,30)25-13-12-24(17(3)26)16(2)21(25)22(27)23-28/h4-11,16,21,28H,12-14H2,1-3H3,(H,23,27)/t16-,21+/m0/s1
AuxInfo	1/1/N:19,21,20,1,2,3,4,5,6,7,8,15,16,22,9,18,14,10,11,12,17,13,25,23,24,27,26,30,28,29,31,32/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s9;s14;s18;s10;s14s15s18;s16s17;s13;d13;d14;;;s25;s11s22;s12s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;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;.8674,3.2626,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;.0014,3.7626,0;2.3397,2.6472,0;1.7334,-6.008,0;.8674,1.5126,0;.8674,-.4976,0;4.1006,-.4643,0;3.8014,1.2417,0;1.7334,3.7626,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;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;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;-.2486,3.3296,0;-.4316,4.0126,0;.2514,4.1956,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL110576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110576.sdf