CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34951_m1 (11377)

Formula C₁₃H₁₆N₂O₈S

MW 360.34

InChIKey FZKGLCPKPZBGLX-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -0.0926

PSA 170.76

MR 82.6182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.87902

PM7_Total_Energy_ev -4723.62331

PM7_Electronic_Energy_ev -34172.65457

PM7_Dipole_Debye 4.11699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 339.45

PM7_COSMO_Volue_cubic_ang 387.52

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.4145514544986484

OPENEYE_Name acetoxymethyl (5~{R},6~{R})-3-(carbamoyloxymethyl)-6-[(1~{R})-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(SC2N1C(=O)C2C(C)O)COC(=O)N)C(=O)OCOC(=O)C

Canonical_SMILES CC(=O)OCOC(=O)C1=C(COC(=O)N)S[C@H]2N1C(=O)[C@H]2[C@H](O)C

InChI 1/C13H16N2O8S/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20)/f/h14H2

InChI_3D 1S/C13H16N2O8S/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20)/t5-,8-,11-/m1/s1

AuxInfo 1/1/N:10,9,11,12,13,5,2,7,1,3,8,4,6,15,14,20,18,16,17,19,23,22,21,24/F:m/rA:40cCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s3;s7;s5;;s2;;s7s10;s1s3s8;s6;d3;d4;d5;d6;s13;s4s12;s5s12;s6s11;s2s8;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s15;s20;/rC:1.9511,-1.3093,0;2.5392,-.5002,0;0,-1.0001,0;2.2599,-2.2604,0;4.8338,-4.5788,0;5.0391,-1.3665,0;;1.0001,0,0;5.1427,-5.5299,0;-1.75,1,0;3.5392,-.5003,0;3.5469,-3.4196,0;-1.75,0,0;1,-1.0001,0;6.0391,-1.3667,0;-.7071,-1.7072,0;1.5907,-3.0034,0;5.5031,-3.8358,0;4.539,-2.2325,0;-2.75,0,0;3.2381,-2.4685,0;3.8557,-4.3707,0;4.5392,-.5004,0;1.9514,.3089,0;0,.5,0;.9219,.4939,0;5.6182,-5.3755,0;4.6671,-5.6844,0;5.2971,-6.0055,0;-1.25,1,0;-2.25,1,0;-1.75,1.5,0;3.5393,-.0003,0;3.5391,-1.0003,0;4.0225,-3.2652,0;3.0713,-3.574,0;-1.75,-.5,0;6.289,-1.7997,0;6.2891,-.9337,0;-3,-.433,0;

Duplicates ChEBI34951_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34951_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34951_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34951_m1.sdf

Formula	C₁₃H₁₆N₂O₈S
MW	360.34
InChIKey	FZKGLCPKPZBGLX-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-0.0926
PSA	170.76
MR	82.6182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.87902
PM7_Total_Energy_ev	-4723.62331
PM7_Electronic_Energy_ev	-34172.65457
PM7_Dipole_Debye	4.11699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	339.45
PM7_COSMO_Volue_cubic_ang	387.52
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.4145514544986484
OPENEYE_Name	acetoxymethyl (5~{R},6~{R})-3-(carbamoyloxymethyl)-6-[(1~{R})-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(SC2N1C(=O)C2C(C)O)COC(=O)N)C(=O)OCOC(=O)C
Canonical_SMILES	CC(=O)OCOC(=O)C1=C(COC(=O)N)S[C@H]2N1C(=O)[C@H]2[C@H](O)C
InChI	1/C13H16N2O8S/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20)/f/h14H2
InChI_3D	1S/C13H16N2O8S/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20)/t5-,8-,11-/m1/s1
AuxInfo	1/1/N:10,9,11,12,13,5,2,7,1,3,8,4,6,15,14,20,18,16,17,19,23,22,21,24/F:m/rA:40cCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s3;s7;s5;;s2;;s7s10;s1s3s8;s6;d3;d4;d5;d6;s13;s4s12;s5s12;s6s11;s2s8;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s15;s20;/rC:1.9511,-1.3093,0;2.5392,-.5002,0;0,-1.0001,0;2.2599,-2.2604,0;4.8338,-4.5788,0;5.0391,-1.3665,0;;1.0001,0,0;5.1427,-5.5299,0;-1.75,1,0;3.5392,-.5003,0;3.5469,-3.4196,0;-1.75,0,0;1,-1.0001,0;6.0391,-1.3667,0;-.7071,-1.7072,0;1.5907,-3.0034,0;5.5031,-3.8358,0;4.539,-2.2325,0;-2.75,0,0;3.2381,-2.4685,0;3.8557,-4.3707,0;4.5392,-.5004,0;1.9514,.3089,0;0,.5,0;.9219,.4939,0;5.6182,-5.3755,0;4.6671,-5.6844,0;5.2971,-6.0055,0;-1.25,1,0;-2.25,1,0;-1.75,1.5,0;3.5393,-.0003,0;3.5391,-1.0003,0;4.0225,-3.2652,0;3.0713,-3.574,0;-1.75,-.5,0;6.289,-1.7997,0;6.2891,-.9337,0;-3,-.433,0;
Duplicates	ChEBI34951_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34951_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34951_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34951_m1.sdf