CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198745 (2541671)

Formula C₂₄H₂₆N₂O₆S

MW 470.54

InChIKey AEPGJISBJNWRCC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.0009

PSA 118.23

MR 124.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.92468

PM7_Total_Energy_ev -5618.46305

PM7_Electronic_Energy_ev -49122.54756

PM7_Dipole_Debye 4.34001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 460.67

PM7_COSMO_Volue_cubic_ang 552.62

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.705016862170088

OPENEYE_Name benzyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-(3-phenylpropanoylamino)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)CCC(=O)NC2C(=O)N3C2S(=O)(=O)C(C3C(=O)OCc4ccccc4)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1ccccc1)(C)C)CCc1ccccc1

InChI 1/C24H26N2O6S/c1-24(2)20(23(29)32-15-17-11-7-4-8-12-17)26-21(28)19(22(26)33(24,30)31)25-18(27)14-13-16-9-5-3-6-10-16/h3-12,19-20,22H,13-15H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H26N2O6S/c1-24(2)20(23(29)32-15-17-11-7-4-8-12-17)26-21(28)19(22(26)33(24,30)31)25-18(27)14-13-16-9-5-3-6-10-16/h3-12,19-20,22H,13-15H2,1-2H3,(H,25,27)/t19-,20+,22-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,22,24,23,11,12,15,16,17,13,18,14,19,26,25,29,27,28,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;s16;s17;s19;s19;s11;s12;s15s22;s13s17s18;s15s16;d13;d14;d15;;;s14s23;s18s19d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-6.5104,.866,0;-1.0822,-5.9905,0;-6.0129,-.0015,0;-6.0129,1.7335,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;-5.0077,-.0015,0;-5.0077,1.7335,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-4.5,.866,0;-.2641,-4.1541,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.5,.866,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-7.0104,.866,0;-1.2856,-6.4473,0;-6.2635,-.4341,0;-6.2635,2.1662,0;.2059,-6.294,0;-2.1694,-5.236,0;-4.759,-.4352,0;-4.759,2.1673,0;.8191,-4.9201,0;-1.5582,-3.8612,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-3.5,.366,0;-3.5,1.366,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates CHEMBL5198745

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198745.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198745.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198745.sdf

Formula	C₂₄H₂₆N₂O₆S
MW	470.54
InChIKey	AEPGJISBJNWRCC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.0009
PSA	118.23
MR	124.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.92468
PM7_Total_Energy_ev	-5618.46305
PM7_Electronic_Energy_ev	-49122.54756
PM7_Dipole_Debye	4.34001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	460.67
PM7_COSMO_Volue_cubic_ang	552.62
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.705016862170088
OPENEYE_Name	benzyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-(3-phenylpropanoylamino)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)CCC(=O)NC2C(=O)N3C2S(=O)(=O)C(C3C(=O)OCc4ccccc4)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1ccccc1)(C)C)CCc1ccccc1
InChI	1/C24H26N2O6S/c1-24(2)20(23(29)32-15-17-11-7-4-8-12-17)26-21(28)19(22(26)33(24,30)31)25-18(27)14-13-16-9-5-3-6-10-16/h3-12,19-20,22H,13-15H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H26N2O6S/c1-24(2)20(23(29)32-15-17-11-7-4-8-12-17)26-21(28)19(22(26)33(24,30)31)25-18(27)14-13-16-9-5-3-6-10-16/h3-12,19-20,22H,13-15H2,1-2H3,(H,25,27)/t19-,20+,22-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,22,24,23,11,12,15,16,17,13,18,14,19,26,25,29,27,28,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;s16;s17;s19;s19;s11;s12;s15s22;s13s17s18;s15s16;d13;d14;d15;;;s14s23;s18s19d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-6.5104,.866,0;-1.0822,-5.9905,0;-6.0129,-.0015,0;-6.0129,1.7335,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;-5.0077,-.0015,0;-5.0077,1.7335,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-4.5,.866,0;-.2641,-4.1541,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.5,.866,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-7.0104,.866,0;-1.2856,-6.4473,0;-6.2635,-.4341,0;-6.2635,2.1662,0;.2059,-6.294,0;-2.1694,-5.236,0;-4.759,-.4352,0;-4.759,2.1673,0;.8191,-4.9201,0;-1.5582,-3.8612,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-3.5,.366,0;-3.5,1.366,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	CHEMBL5198745
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198745.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198745.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198745.sdf