CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110591 (11450)

Formula C₂₁H₂₄FN₃O₆S

MW 465.5

InChIKey RSGVYIJLQVPSNJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

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 1.39

logP 2.8675

PSA 124.63

MR 119.561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.1686

PM7_Total_Energy_ev -5874.47342

PM7_Electronic_Energy_ev -49041.94801

PM7_Dipole_Debye 5.81587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 430.76

PM7_COSMO_Volue_cubic_ang 517.81

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.9843537511870846

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

SMILES c1cc(ccc1COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)C)F

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccc(cc1)F)C(=O)C

InChI 1/C21H24FN3O6S/c1-14-20(21(27)23-28)25(12-11-24(14)15(2)26)32(29,30)19-9-7-18(8-10-19)31-13-16-3-5-17(22)6-4-16/h3-10,14,20,28H,11-13H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H24FN3O6S/c1-14-20(21(27)23-28)25(12-11-24(14)15(2)26)32(29,30)19-9-7-18(8-10-19)31-13-16-3-5-17(22)6-4-16/h3-10,14,20,28H,11-13H2,1-2H3,(H,23,27)/t14-,20+/m0/s1

AuxInfo 1/1/N:20,19,1,2,5,6,3,4,7,8,15,16,21,18,14,9,11,10,12,17,13,31,24,22,23,26,25,29,27,28,30,32/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s13;s17;s14;s18;s9;s14s15s18;s16s17;s13;d13;d14;;;s24;s10s21;s11;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s29;/rC:3.464,-6.0055,0;2.5965,-7.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;4.3346,-6.5081,0;3.4671,-8.0106,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.5994,-6.508,0;.8674,-4.508,0;4.3405,-7.5132,0;.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;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;5.2065,-8.0132,0;.8674,-1.4976,0;3.4633,-5.5055,0;2.1632,-7.7574,0;-.4328,-4.2611,0;2.1675,-4.2611,0;4.7668,-6.2568,0;3.4656,-8.5106,0;-.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;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL110591

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110591.sdf

Formula	C₂₁H₂₄FN₃O₆S
MW	465.5
InChIKey	RSGVYIJLQVPSNJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
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	1.39
logP	2.8675
PSA	124.63
MR	119.561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.1686
PM7_Total_Energy_ev	-5874.47342
PM7_Electronic_Energy_ev	-49041.94801
PM7_Dipole_Debye	5.81587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	430.76
PM7_COSMO_Volue_cubic_ang	517.81
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.9843537511870846
OPENEYE_Name	(1~{S},2~{R},3~{S})-4-acetyl-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-3-methyl-piperazine-2-carbohydroxamic acid
SMILES	c1cc(ccc1COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)C)F
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccc(cc1)F)C(=O)C
InChI	1/C21H24FN3O6S/c1-14-20(21(27)23-28)25(12-11-24(14)15(2)26)32(29,30)19-9-7-18(8-10-19)31-13-16-3-5-17(22)6-4-16/h3-10,14,20,28H,11-13H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H24FN3O6S/c1-14-20(21(27)23-28)25(12-11-24(14)15(2)26)32(29,30)19-9-7-18(8-10-19)31-13-16-3-5-17(22)6-4-16/h3-10,14,20,28H,11-13H2,1-2H3,(H,23,27)/t14-,20+/m0/s1
AuxInfo	1/1/N:20,19,1,2,5,6,3,4,7,8,15,16,21,18,14,9,11,10,12,17,13,31,24,22,23,26,25,29,27,28,30,32/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s13;s17;s14;s18;s9;s14s15s18;s16s17;s13;d13;d14;;;s24;s10s21;s11;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s29;/rC:3.464,-6.0055,0;2.5965,-7.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;4.3346,-6.5081,0;3.4671,-8.0106,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.5994,-6.508,0;.8674,-4.508,0;4.3405,-7.5132,0;.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;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;5.2065,-8.0132,0;.8674,-1.4976,0;3.4633,-5.5055,0;2.1632,-7.7574,0;-.4328,-4.2611,0;2.1675,-4.2611,0;4.7668,-6.2568,0;3.4656,-8.5106,0;-.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;1.4834,-6.441,0;1.9834,-5.575,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL110591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110591.sdf