CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3516_s0_t1 (1341)

Formula C₂₀H₂₂N₄O₁₀S

MW 510.47

InChIKey AFLYMVIRVZEXFH-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 14

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.51

logP 0.6834

PSA 214.69

MR 121.759

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.20452

PM7_Total_Energy_ev -6623.54877

PM7_Electronic_Energy_ev -60462.10107

PM7_Dipole_Debye 3.72399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 437.93

PM7_COSMO_Volue_cubic_ang 555.35

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.389890081799591

OPENEYE_Name [(1~{R})-1-acetoxyethyl] (2~{S},3~{R},6~{R},7~{E})-3-(carbamoyloxymethyl)-7-[(2~{Z})-2-(2-furyl)-2-methoxyimino-acetyl]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cc(oc1)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)OC(C)OC(=O)C)COC(=O)N

Canonical_SMILES CO/N=C(/c1ccco1)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O[C@@H](OC(=O)C)C)COC(=O)N

InChI 1/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10-11,15,18H,7-8H2,1-3H3,(H2,21,29)/f/h21H2

InChI_3D 1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10-11,15,18H,7-8H2,1-3H3,(H2,21,29)/b22-14+,23-13-/t10-,11-,15+,18-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,19,13,11,20,6,4,8,14,5,10,7,15,9,12,23,24,21,22,28,27,25,26,29,34,30,33,32,31,35/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s4;s5;s8;;;s6;s7;s14;s11;;;s6;s17;w8;s5s7s15;s12;s10w14;d7;d9;d10;d11;d12;s3s4;s9s20;s11s20;s12s19;s18s21;s13s15;s1;s2;s3;s5;s6;s13;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;/rC:-3.7247,5.9716,0;-4.269,5.1309,0;-2.7592,5.7116,0;-3.6395,4.3519,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;3.0224,-2.4585,0;3.0517,1.414,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.3664,-1.5195,0;.6287,-2.5041,0;-6.089,1.9024,0;1.7237,.3021,0;1.396,-1.8628,0;-4.8642,3.1271,0;-1.7375,.0003,0;4.0367,1.5866,0;-3.45,1.7129,0;-3.45,-.7068,0;-.5743,-2.2061,0;-2.2253,2.9377,0;3.6637,-3.2258,0;2.4097,2.1807,0;-2.702,4.7128,0;.7548,-1.0955,0;2.0373,-2.6301,0;2.7087,.4747,0;-5.123,2.1612,0;-.8713,1.5112,0;-3.9039,6.4383,0;-4.7683,5.1046,0;-2.3712,6.0269,0;-1.1934,-.8825,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.8359,-1.6914,0;2.8969,-1.3475,0;3.5383,-1.05,0;.9493,-2.8877,0;.3081,-2.1204,0;.245,-2.8247,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;1.7797,-1.5422,0;4.2082,2.0563,0;4.3577,1.2033,0;

Duplicates ChEBI3516_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t1.sdf

Formula	C₂₀H₂₂N₄O₁₀S
MW	510.47
InChIKey	AFLYMVIRVZEXFH-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	14
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.51
logP	0.6834
PSA	214.69
MR	121.759
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.20452
PM7_Total_Energy_ev	-6623.54877
PM7_Electronic_Energy_ev	-60462.10107
PM7_Dipole_Debye	3.72399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	437.93
PM7_COSMO_Volue_cubic_ang	555.35
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.389890081799591
OPENEYE_Name	[(1~{R})-1-acetoxyethyl] (2~{S},3~{R},6~{R},7~{E})-3-(carbamoyloxymethyl)-7-[(2~{Z})-2-(2-furyl)-2-methoxyimino-acetyl]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc(oc1)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)OC(C)OC(=O)C)COC(=O)N
Canonical_SMILES	CO/N=C(/c1ccco1)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O[C@@H](OC(=O)C)C)COC(=O)N
InChI	1/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10-11,15,18H,7-8H2,1-3H3,(H2,21,29)/f/h21H2
InChI_3D	1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10-11,15,18H,7-8H2,1-3H3,(H2,21,29)/b22-14+,23-13-/t10-,11-,15+,18-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,19,13,11,20,6,4,8,14,5,10,7,15,9,12,23,24,21,22,28,27,25,26,29,34,30,33,32,31,35/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s4;s5;s8;;;s6;s7;s14;s11;;;s6;s17;w8;s5s7s15;s12;s10w14;d7;d9;d10;d11;d12;s3s4;s9s20;s11s20;s12s19;s18s21;s13s15;s1;s2;s3;s5;s6;s13;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;/rC:-3.7247,5.9716,0;-4.269,5.1309,0;-2.7592,5.7116,0;-3.6395,4.3519,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;3.0224,-2.4585,0;3.0517,1.414,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.3664,-1.5195,0;.6287,-2.5041,0;-6.089,1.9024,0;1.7237,.3021,0;1.396,-1.8628,0;-4.8642,3.1271,0;-1.7375,.0003,0;4.0367,1.5866,0;-3.45,1.7129,0;-3.45,-.7068,0;-.5743,-2.2061,0;-2.2253,2.9377,0;3.6637,-3.2258,0;2.4097,2.1807,0;-2.702,4.7128,0;.7548,-1.0955,0;2.0373,-2.6301,0;2.7087,.4747,0;-5.123,2.1612,0;-.8713,1.5112,0;-3.9039,6.4383,0;-4.7683,5.1046,0;-2.3712,6.0269,0;-1.1934,-.8825,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.8359,-1.6914,0;2.8969,-1.3475,0;3.5383,-1.05,0;.9493,-2.8877,0;.3081,-2.1204,0;.245,-2.8247,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;1.7797,-1.5422,0;4.2082,2.0563,0;4.3577,1.2033,0;
Duplicates	ChEBI3516_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t1.sdf