CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189663 (2531763)

Formula C₂₃H₃₀N₂O₇S

MW 478.56

InChIKey DMLSPSPKWAHPHH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.7174

PSA 127.46

MR 123.363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.91778

PM7_Total_Energy_ev -5845.27934

PM7_Electronic_Energy_ev -52635.45542

PM7_Dipole_Debye 4.05483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 463.5

PM7_COSMO_Volue_cubic_ang 565.28

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 2.7315958446439756

OPENEYE_Name benzyl (2~{S},5~{R},6~{R})-6-[[2-(cyclohexoxy)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)COC4CCCCC4)(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)COC1CCCCC1

InChI 1/C23H30N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3,5-6,9-10,16,18-19,21H,4,7-8,11-14H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H30N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3,5-6,9-10,16,18-19,21H,4,7-8,11-14H2,1-2H3,(H,24,26)/t18-,19+,21-/m1/s1

AuxInfo 1/1/N:20,21,1,10,2,3,11,12,4,5,13,14,22,23,6,17,9,15,16,7,18,8,19,25,24,28,26,27,29,30,32,31,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;s7;s8;s13s14;s15;s16;s19;s19;s6;s9;s7s16s18;s9s15;d7;d8;d9;;;s8s22;s17s23;s18s19d29d30;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:-1.0822,-5.9905,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-.2641,-4.1541,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-6.7875,-.4293,0;-5.8481,-.7722,0;-6.966,.5547,0;-5.0794,-.1245,0;-6.1972,1.2024,0;;1.9511,-1.3093,0;-5.25,.866,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.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;-3.5,.866,0;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;-7.2875,-.4307,0;-6.8738,-.9218,0;-6.0981,-1.2052,0;-5.4648,-1.0932,0;-7.2172,.987,0;-7.4351,.3819,0;-4.8294,-.5575,0;-4.6092,.0456,0;-5.9498,1.6368,0;-6.5815,1.5222,0;0,.5,0;2.3841,-1.5594,0;-5.1651,1.3588,0;.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;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates CHEMBL5189663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189663.sdf

Formula	C₂₃H₃₀N₂O₇S
MW	478.56
InChIKey	DMLSPSPKWAHPHH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.7174
PSA	127.46
MR	123.363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.91778
PM7_Total_Energy_ev	-5845.27934
PM7_Electronic_Energy_ev	-52635.45542
PM7_Dipole_Debye	4.05483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	463.5
PM7_COSMO_Volue_cubic_ang	565.28
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	2.7315958446439756
OPENEYE_Name	benzyl (2~{S},5~{R},6~{R})-6-[[2-(cyclohexoxy)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)COC4CCCCC4)(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)COC1CCCCC1
InChI	1/C23H30N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3,5-6,9-10,16,18-19,21H,4,7-8,11-14H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H30N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3,5-6,9-10,16,18-19,21H,4,7-8,11-14H2,1-2H3,(H,24,26)/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:20,21,1,10,2,3,11,12,4,5,13,14,22,23,6,17,9,15,16,7,18,8,19,25,24,28,26,27,29,30,32,31,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;s7;s8;s13s14;s15;s16;s19;s19;s6;s9;s7s16s18;s9s15;d7;d8;d9;;;s8s22;s17s23;s18s19d29d30;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:-1.0822,-5.9905,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-.2641,-4.1541,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-6.7875,-.4293,0;-5.8481,-.7722,0;-6.966,.5547,0;-5.0794,-.1245,0;-6.1972,1.2024,0;;1.9511,-1.3093,0;-5.25,.866,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.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;-3.5,.866,0;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;-7.2875,-.4307,0;-6.8738,-.9218,0;-6.0981,-1.2052,0;-5.4648,-1.0932,0;-7.2172,.987,0;-7.4351,.3819,0;-4.8294,-.5575,0;-4.6092,.0456,0;-5.9498,1.6368,0;-6.5815,1.5222,0;0,.5,0;2.3841,-1.5594,0;-5.1651,1.3588,0;.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;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	CHEMBL5189663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189663.sdf