CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109267 (9949)

Formula C₂₃H₂₉N₃O₇S

MW 491.56

InChIKey FPHXOEUJYCDFQF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.6468

PSA 133.86

MR 130.85

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.72854

PM7_Total_Energy_ev -6017.53125

PM7_Electronic_Energy_ev -53591.20243

PM7_Dipole_Debye 9.33337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 477.73

PM7_COSMO_Volue_cubic_ang 568.98

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.779641988062443

OPENEYE_Name ethyl (2~{S},3~{R},4~{R})-3-(hydroxycarbamoyl)-2-methyl-4-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-1-carboxylate

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

Canonical_SMILES CCOC(=O)N1CCN([C@H]([C@@H]1C)C(=O)NO)S(=O)(=O)c1ccc(cc1)OCc1ccccc1C

InChI 1/C23H29N3O7S/c1-4-32-23(28)25-13-14-26(21(17(25)3)22(27)24-29)34(30,31)20-11-9-19(10-12-20)33-15-18-8-6-5-7-16(18)2/h5-12,17,21,29H,4,13-15H2,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H29N3O7S/c1-4-32-23(28)25-13-14-26(21(17(25)3)22(27)24-29)34(30,31)20-11-9-19(10-12-20)33-15-18-8-6-5-7-16(18)2/h5-12,17,21,29H,4,13-15H2,1-3H3,(H,24,27)/t17-,21+/m0/s1

AuxInfo 1/1/N:21,19,20,23,1,2,3,4,5,6,7,8,15,16,22,9,18,10,11,12,17,13,14,26,24,25,27,28,31,29,30,33,32,34/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s9;s18;;s10;s21;s14s15s18;s16s17;s13;d13;d14;;;s26;s11s22;s14s23;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;3.4758,-5.0106,0;2.3397,2.6472,0;.0014,5.7626,0;1.7334,-6.008,0;.0014,4.7626,0;.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;.0014,3.7626,0;.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;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.4986,5.7626,0;.5014,5.7626,0;.0014,6.2626,0;1.4834,-6.441,0;1.9834,-5.575,0;.5014,4.7626,0;-.4986,4.7626,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL109267

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109267.sdf

Formula	C₂₃H₂₉N₃O₇S
MW	491.56
InChIKey	FPHXOEUJYCDFQF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.6468
PSA	133.86
MR	130.85
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.72854
PM7_Total_Energy_ev	-6017.53125
PM7_Electronic_Energy_ev	-53591.20243
PM7_Dipole_Debye	9.33337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	477.73
PM7_COSMO_Volue_cubic_ang	568.98
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.779641988062443
OPENEYE_Name	ethyl (2~{S},3~{R},4~{R})-3-(hydroxycarbamoyl)-2-methyl-4-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-1-carboxylate
SMILES	c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN([C@H]([C@@H]1C)C(=O)NO)S(=O)(=O)c1ccc(cc1)OCc1ccccc1C
InChI	1/C23H29N3O7S/c1-4-32-23(28)25-13-14-26(21(17(25)3)22(27)24-29)34(30,31)20-11-9-19(10-12-20)33-15-18-8-6-5-7-16(18)2/h5-12,17,21,29H,4,13-15H2,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H29N3O7S/c1-4-32-23(28)25-13-14-26(21(17(25)3)22(27)24-29)34(30,31)20-11-9-19(10-12-20)33-15-18-8-6-5-7-16(18)2/h5-12,17,21,29H,4,13-15H2,1-3H3,(H,24,27)/t17-,21+/m0/s1
AuxInfo	1/1/N:21,19,20,23,1,2,3,4,5,6,7,8,15,16,22,9,18,10,11,12,17,13,14,26,24,25,27,28,31,29,30,33,32,34/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s9;s18;;s10;s21;s14s15s18;s16s17;s13;d13;d14;;;s26;s11s22;s14s23;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;3.4758,-5.0106,0;2.3397,2.6472,0;.0014,5.7626,0;1.7334,-6.008,0;.0014,4.7626,0;.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;.0014,3.7626,0;.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;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.4986,5.7626,0;.5014,5.7626,0;.0014,6.2626,0;1.4834,-6.441,0;1.9834,-5.575,0;.5014,4.7626,0;-.4986,4.7626,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL109267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109267.sdf