CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109833_p7 (10592)

Formula C₁₉H₂₄N₃O₅S

MW 406.48

InChIKey SHBOXSNAYNDDGN-OZTZAWTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.0746

PSA 120.93

MR 110.658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.87706

PM7_Total_Energy_ev -4860.72384

PM7_Electronic_Energy_ev -39324.96893

PM7_Dipole_Debye 19.2993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.417

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 400.95

PM7_COSMO_Volue_cubic_ang 470.45

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 11.417

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -7.6755

PM7_Electronigativity_ev 7.6755

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 7.872952057998129

OPENEYE_Name (1~{S},2~{R},3~{S})-1-(4-benzyloxyphenyl)sulfonyl-3-methyl-piperazin-4-ium-2-carbohydroxamic acid

SMILES c1ccc(cc1)COc2ccc(cc2)S(=O)(=O)N3CC[NH2+]C(C3C(=O)NO)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)[NH2+]CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1

InChI 1/C19H23N3O5S/c1-14-18(19(23)21-24)22(12-11-20-14)28(25,26)17-9-7-16(8-10-17)27-13-15-5-3-2-4-6-15/h2-10,14,18,20,24H,11-13H2,1H3,(H,21,23)/p+1/fC19H24N3O5S/h20-21H/q+1

InChI_3D 1S/C19H23N3O5S/c1-14-18(19(23)21-24)22(12-11-20-14)28(25,26)17-9-7-16(8-10-17)27-13-15-5-3-2-4-6-15/h2-10,14,18,20,24H,11-13H2,1H3,(H,21,23)/p+1/t14-,18+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,14,15,19,17,10,11,12,16,13,20,22,21,23,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s13;s16;s17;s10;s14s17;s15s16;s13;d13;;;s22;s11s19;s12s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s22;s26;s20;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;3.4729,-6.0106,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;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;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;-.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;3.4744,-5.5106,0;-.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;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;.5453,1.895,0;3.9291,-.934,0;5.4066,-.6749,0;1.1895,1.895,0;

Duplicates CHEMBL109833_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109833_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109833_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109833_p7.sdf

Formula	C₁₉H₂₄N₃O₅S
MW	406.48
InChIKey	SHBOXSNAYNDDGN-OZTZAWTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.0746
PSA	120.93
MR	110.658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.87706
PM7_Total_Energy_ev	-4860.72384
PM7_Electronic_Energy_ev	-39324.96893
PM7_Dipole_Debye	19.2993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.417
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	400.95
PM7_COSMO_Volue_cubic_ang	470.45
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	11.417
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-7.6755
PM7_Electronigativity_ev	7.6755
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	7.872952057998129
OPENEYE_Name	(1~{S},2~{R},3~{S})-1-(4-benzyloxyphenyl)sulfonyl-3-methyl-piperazin-4-ium-2-carbohydroxamic acid
SMILES	c1ccc(cc1)COc2ccc(cc2)S(=O)(=O)N3CC[NH2+]C(C3C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)[NH2+]CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1
InChI	1/C19H23N3O5S/c1-14-18(19(23)21-24)22(12-11-20-14)28(25,26)17-9-7-16(8-10-17)27-13-15-5-3-2-4-6-15/h2-10,14,18,20,24H,11-13H2,1H3,(H,21,23)/p+1/fC19H24N3O5S/h20-21H/q+1
InChI_3D	1S/C19H23N3O5S/c1-14-18(19(23)21-24)22(12-11-20-14)28(25,26)17-9-7-16(8-10-17)27-13-15-5-3-2-4-6-15/h2-10,14,18,20,24H,11-13H2,1H3,(H,21,23)/p+1/t14-,18+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,14,15,19,17,10,11,12,16,13,20,22,21,23,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s13;s16;s17;s10;s14s17;s15s16;s13;d13;;;s22;s11s19;s12s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s22;s26;s20;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;3.4729,-6.0106,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;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;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;-.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;3.4744,-5.5106,0;-.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;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;.5453,1.895,0;3.9291,-.934,0;5.4066,-.6749,0;1.1895,1.895,0;
Duplicates	CHEMBL109833_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109833_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109833_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109833_p7.sdf