CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188357 (2530333)

Formula C₂₄H₂₆N₂O₈S

MW 502.54

InChIKey UWBRRDSNOCDGEZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.9

logP 2.4557

PSA 136.69

MR 128.055

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.4165

PM7_Total_Energy_ev -6207.88277

PM7_Electronic_Energy_ev -53642.55564

PM7_Dipole_Debye 3.98423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 484.12

PM7_COSMO_Volue_cubic_ang 571.26

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.4819266912669127

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

SMILES c1ccc(cc1)COC(=O)C2C(S(=O)(=O)C3N2C(=O)C3NC(=O)COc4ccc(cc4)OC)(C)C

Canonical_SMILES COc1ccc(cc1)OCC(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1ccccc1)(C)C

InChI 1/C24H26N2O8S/c1-24(2)20(23(29)34-13-15-7-5-4-6-8-15)26-21(28)19(22(26)35(24,30)31)25-18(27)14-33-17-11-9-16(32-3)10-12-17/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H26N2O8S/c1-24(2)20(23(29)34-13-15-7-5-4-6-8-15)26-21(28)19(22(26)35(24,30)31)25-18(27)14-33-17-11-9-16(32-3)10-12-17/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/t19-,20+,22-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,23,24,10,11,12,15,16,17,13,18,14,19,26,25,29,27,28,30,31,32,33,34,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s14;s16;s17;s19;s19;;s10;s15;s13s17s18;s15s16;d13;d14;d15;;;s11s22;s12s24;s14s23;s18s19d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:-1.0822,-5.9905,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-.2641,-4.1541,0;-5.0052,-1.7411,0;-4,0,0;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;-6.5052,-2.6071,0;.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;-5.5052,-2.6071,0;-3.5,.866,0;.5497,-2.3271,0;1.9514,.3089,0;-1.2856,-6.4473,0;.2059,-6.294,0;-2.1694,-5.236,0;.8191,-4.9201,0;-1.5582,-3.8612,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;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;-6.5052,-2.1071,0;-6.5052,-3.1071,0;-7.0052,-2.6071,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates CHEMBL5188357

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188357.sdf

Formula	C₂₄H₂₆N₂O₈S
MW	502.54
InChIKey	UWBRRDSNOCDGEZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.9
logP	2.4557
PSA	136.69
MR	128.055
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.4165
PM7_Total_Energy_ev	-6207.88277
PM7_Electronic_Energy_ev	-53642.55564
PM7_Dipole_Debye	3.98423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	484.12
PM7_COSMO_Volue_cubic_ang	571.26
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.4819266912669127
OPENEYE_Name	benzyl (2~{S},5~{R},6~{R})-6-[[2-(4-methoxyphenoxy)acetyl]amino]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2C(S(=O)(=O)C3N2C(=O)C3NC(=O)COc4ccc(cc4)OC)(C)C
Canonical_SMILES	COc1ccc(cc1)OCC(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1ccccc1)(C)C
InChI	1/C24H26N2O8S/c1-24(2)20(23(29)34-13-15-7-5-4-6-8-15)26-21(28)19(22(26)35(24,30)31)25-18(27)14-33-17-11-9-16(32-3)10-12-17/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H26N2O8S/c1-24(2)20(23(29)34-13-15-7-5-4-6-8-15)26-21(28)19(22(26)35(24,30)31)25-18(27)14-33-17-11-9-16(32-3)10-12-17/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/t19-,20+,22-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,23,24,10,11,12,15,16,17,13,18,14,19,26,25,29,27,28,30,31,32,33,34,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s14;s16;s17;s19;s19;;s10;s15;s13s17s18;s15s16;d13;d14;d15;;;s11s22;s12s24;s14s23;s18s19d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:-1.0822,-5.9905,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-.2641,-4.1541,0;-5.0052,-1.7411,0;-4,0,0;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;-6.5052,-2.6071,0;.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;-5.5052,-2.6071,0;-3.5,.866,0;.5497,-2.3271,0;1.9514,.3089,0;-1.2856,-6.4473,0;.2059,-6.294,0;-2.1694,-5.236,0;.8191,-4.9201,0;-1.5582,-3.8612,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;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;-6.5052,-2.1071,0;-6.5052,-3.1071,0;-7.0052,-2.6071,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	CHEMBL5188357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188357.sdf