CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109775 (10529)

Formula C₂₃H₂₉N₃O₆S

MW 475.56

InChIKey DODLQVHRMPIMNB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

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 1.91

logP 3.2908

PSA 124.63

MR 129.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.40715

PM7_Total_Energy_ev -5722.28547

PM7_Electronic_Energy_ev -52224.83866

PM7_Dipole_Debye 7.26555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 443.22

PM7_COSMO_Volue_cubic_ang 550.48

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.8788069560607847

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

SMILES c1ccc(c(c1)CC)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)OCc1ccccc1CC)C(=O)C

InChI 1/C23H29N3O6S/c1-4-18-7-5-6-8-19(18)15-32-20-9-11-21(12-10-20)33(30,31)26-14-13-25(17(3)27)16(2)22(26)23(28)24-29/h5-12,16,22,29H,4,13-15H2,1-3H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H29N3O6S/c1-4-18-7-5-6-8-19(18)15-32-20-9-11-21(12-10-20)33(30,31)26-14-13-25(17(3)27)16(2)22(26)23(28)24-29/h5-12,16,22,29H,4,13-15H2,1-3H3,(H,24,28)/t16-,22+/m0/s1

AuxInfo 1/1/N:21,20,19,22,1,2,3,4,5,6,7,8,15,16,23,18,14,9,10,11,12,17,13,26,24,25,28,27,31,29,30,32,33/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s14;s18;;s9s21;s10;s14s15s18;s16s17;s13;d13;d14;;;s26;s11s23;s12s25d29d30;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;s23;s23;s26;s31;/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;.0014,3.7626,0;2.3397,2.6472,0;3.4788,-4.0106,0;3.4758,-5.0106,0;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;-.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;2.9788,-4.0091,0;3.9788,-4.0121,0;3.4803,-3.5106,0;2.9758,-5.0091,0;3.9758,-5.0121,0;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL109775

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109775.sdf

Formula	C₂₃H₂₉N₃O₆S
MW	475.56
InChIKey	DODLQVHRMPIMNB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
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	1.91
logP	3.2908
PSA	124.63
MR	129.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.40715
PM7_Total_Energy_ev	-5722.28547
PM7_Electronic_Energy_ev	-52224.83866
PM7_Dipole_Debye	7.26555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	443.22
PM7_COSMO_Volue_cubic_ang	550.48
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.8788069560607847
OPENEYE_Name	(1~{S},2~{R},3~{S})-4-acetyl-1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-3-methyl-piperazine-2-carbohydroxamic acid
SMILES	c1ccc(c(c1)CC)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)OCc1ccccc1CC)C(=O)C
InChI	1/C23H29N3O6S/c1-4-18-7-5-6-8-19(18)15-32-20-9-11-21(12-10-20)33(30,31)26-14-13-25(17(3)27)16(2)22(26)23(28)24-29/h5-12,16,22,29H,4,13-15H2,1-3H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H29N3O6S/c1-4-18-7-5-6-8-19(18)15-32-20-9-11-21(12-10-20)33(30,31)26-14-13-25(17(3)27)16(2)22(26)23(28)24-29/h5-12,16,22,29H,4,13-15H2,1-3H3,(H,24,28)/t16-,22+/m0/s1
AuxInfo	1/1/N:21,20,19,22,1,2,3,4,5,6,7,8,15,16,23,18,14,9,10,11,12,17,13,26,24,25,28,27,31,29,30,32,33/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s14;s18;;s9s21;s10;s14s15s18;s16s17;s13;d13;d14;;;s26;s11s23;s12s25d29d30;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;s23;s23;s26;s31;/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;.0014,3.7626,0;2.3397,2.6472,0;3.4788,-4.0106,0;3.4758,-5.0106,0;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;-.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;2.9788,-4.0091,0;3.9788,-4.0121,0;3.4803,-3.5106,0;2.9758,-5.0091,0;3.9758,-5.0121,0;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL109775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109775.sdf