CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31513 (9504)

Formula C₂₁H₃₀N₂O₈S

MW 470.54

InChIKey ZLVMAMIPILWYHQ-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.4555

PSA 154.56

MR 119.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.35539

PM7_Total_Energy_ev -5896.71348

PM7_Electronic_Energy_ev -52671.13357

PM7_Dipole_Debye 1.16744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 456.81

PM7_COSMO_Volue_cubic_ang 570.8

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.681473434291581

OPENEYE_Name [4-[2-[[(2~{S})-2-acetamido-4-methylsulfanyl-butanoyl]amino]ethyl]-2-ethoxycarbonyloxy-phenyl] ethyl carbonate

SMILES c1cc(c(cc1CCNC(=O)C(CCSC)NC(=O)C)OC(=O)OCC)OC(=O)OCC

Canonical_SMILES CSCC[C@@H](C(=O)NCCc1ccc(c(c1)OC(=O)OCC)OC(=O)OCC)NC(=O)C

InChI 1/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/f/h22-23H

InChI_3D 1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1

AuxInfo 1/1/N:12,13,11,14,18,19,1,2,15,16,17,20,3,7,4,21,5,6,8,9,10,22,23,24,25,26,27,30,31,28,29,32/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s7;;;;s4;;s15;s12;s13;s16;s8s16;s8s17;s7s21;d7;d8;d9;d10;s5s9;s6s10;s9s18;s10s19;s14s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.8285,-1.6437,0;3.4619,-2.0063,0;-2.5995,1.4976,0;.866,3.5104,0;6.3298,-.7784,0;-5.1961,.9899,0;3.4641,4.0104,0;2.3222,-5.9687,0;1.7328,-.0038,0;3.826,-3.3728,0;2.5981,-.505,0;-4.3316,1.4925,0;2.5981,3.5104,0;3.3247,-4.2381,0;4.3272,-2.5075,0;3.4634,-1.0063,0;4.8285,-1.6422,0;6.3272,-2.5104,0;2.5952,-2.505,0;-2.5966,.4976,0;.866,4.5104,0;-1.735,2.0001,0;0,3.0104,0;-3.467,1.995,0;1.7321,3.0104,0;2.8235,-5.1034,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.8971,-.5277,0;6.7624,-1.029,0;6.5804,-.3457,0;-5.4474,1.4222,0;-4.9449,.5577,0;-5.6284,.7386,0;3.7141,3.5774,0;3.2141,4.4434,0;3.8971,4.2604,0;2.7549,-6.2193,0;1.8896,-5.7181,0;2.0716,-6.4014,0;1.4822,-.4364,0;1.9834,.4289,0;4.2586,-3.6234,0;3.3933,-3.1222,0;2.3475,-.9377,0;2.8487,-.0724,0;-4.0803,1.0602,0;-4.5829,1.9248,0;2.3481,3.9434,0;2.8481,3.0774,0;2.8921,-3.9875,0;3.7574,-4.4887,0;4.7599,-2.7581,0;3.8968,-.7569,0;4.5791,-1.2088,0;

Duplicates ChEBI31513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31513.sdf

Formula	C₂₁H₃₀N₂O₈S
MW	470.54
InChIKey	ZLVMAMIPILWYHQ-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.4555
PSA	154.56
MR	119.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.35539
PM7_Total_Energy_ev	-5896.71348
PM7_Electronic_Energy_ev	-52671.13357
PM7_Dipole_Debye	1.16744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	456.81
PM7_COSMO_Volue_cubic_ang	570.8
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.681473434291581
OPENEYE_Name	[4-[2-[[(2~{S})-2-acetamido-4-methylsulfanyl-butanoyl]amino]ethyl]-2-ethoxycarbonyloxy-phenyl] ethyl carbonate
SMILES	c1cc(c(cc1CCNC(=O)C(CCSC)NC(=O)C)OC(=O)OCC)OC(=O)OCC
Canonical_SMILES	CSCC[C@@H](C(=O)NCCc1ccc(c(c1)OC(=O)OCC)OC(=O)OCC)NC(=O)C
InChI	1/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/f/h22-23H
InChI_3D	1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1
AuxInfo	1/1/N:12,13,11,14,18,19,1,2,15,16,17,20,3,7,4,21,5,6,8,9,10,22,23,24,25,26,27,30,31,28,29,32/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s7;;;;s4;;s15;s12;s13;s16;s8s16;s8s17;s7s21;d7;d8;d9;d10;s5s9;s6s10;s9s18;s10s19;s14s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.8285,-1.6437,0;3.4619,-2.0063,0;-2.5995,1.4976,0;.866,3.5104,0;6.3298,-.7784,0;-5.1961,.9899,0;3.4641,4.0104,0;2.3222,-5.9687,0;1.7328,-.0038,0;3.826,-3.3728,0;2.5981,-.505,0;-4.3316,1.4925,0;2.5981,3.5104,0;3.3247,-4.2381,0;4.3272,-2.5075,0;3.4634,-1.0063,0;4.8285,-1.6422,0;6.3272,-2.5104,0;2.5952,-2.505,0;-2.5966,.4976,0;.866,4.5104,0;-1.735,2.0001,0;0,3.0104,0;-3.467,1.995,0;1.7321,3.0104,0;2.8235,-5.1034,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.8971,-.5277,0;6.7624,-1.029,0;6.5804,-.3457,0;-5.4474,1.4222,0;-4.9449,.5577,0;-5.6284,.7386,0;3.7141,3.5774,0;3.2141,4.4434,0;3.8971,4.2604,0;2.7549,-6.2193,0;1.8896,-5.7181,0;2.0716,-6.4014,0;1.4822,-.4364,0;1.9834,.4289,0;4.2586,-3.6234,0;3.3933,-3.1222,0;2.3475,-.9377,0;2.8487,-.0724,0;-4.0803,1.0602,0;-4.5829,1.9248,0;2.3481,3.9434,0;2.8481,3.0774,0;2.8921,-3.9875,0;3.7574,-4.4887,0;4.7599,-2.7581,0;3.8968,-.7569,0;4.5791,-1.2088,0;
Duplicates	ChEBI31513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31513.sdf