CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31369_m1_t1 (9340)

Formula C₂₀H₂₅N₅O₇S₂

MW 511.57

InChIKey YCPBARAQSQRGLA-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.27

logP 1.5723

PSA 216.38

MR 129.735

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.66438

PM7_Total_Energy_ev -6141.59399

PM7_Electronic_Energy_ev -58284.01889

PM7_Dipole_Debye 6.17305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 437.12

PM7_COSMO_Volue_cubic_ang 569.75

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.7518492647058825

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)OCOC(=O)C(C)(C)C)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)OCOC(=O)C(C)(C)C)C

InChI 1/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,9,13,16H,6,8H2,1-5H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,9,13,16H,6,8H2,1-5H3,(H2,21,22)/b23-12+,24-11-/t9-,13+,16-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,11,1,19,5,2,7,12,4,9,6,13,8,10,3,20,24,21,25,22,23,28,26,27,29,32,30,31,34,33/E:(2,3,4)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;;s5;s6;s12;s5;;;;;;s10s15s16s17;s2d3;w7;s4s6s13;s3;s9w12;d6;d8;d9;d10;s8s19;s10s19;s18s22;s1s3;s11s13;s1;s4;s5;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.985,.1726,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;.067,-2.9735,0;1.0056,-5.4472,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-1.1934,-.8825,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.0713,-.3199,0;.8987,.6651,0;1.4775,.2589,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI31369_m1_t1;ChEBI135812_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t1.sdf

Formula	C₂₀H₂₅N₅O₇S₂
MW	511.57
InChIKey	YCPBARAQSQRGLA-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.27
logP	1.5723
PSA	216.38
MR	129.735
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.66438
PM7_Total_Energy_ev	-6141.59399
PM7_Electronic_Energy_ev	-58284.01889
PM7_Dipole_Debye	6.17305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	437.12
PM7_COSMO_Volue_cubic_ang	569.75
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.7518492647058825
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)OCOC(=O)C(C)(C)C)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)OCOC(=O)C(C)(C)C)C
InChI	1/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,9,13,16H,6,8H2,1-5H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,9,13,16H,6,8H2,1-5H3,(H2,21,22)/b23-12+,24-11-/t9-,13+,16-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,11,1,19,5,2,7,12,4,9,6,13,8,10,3,20,24,21,25,22,23,28,26,27,29,32,30,31,34,33/E:(2,3,4)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;;s5;s6;s12;s5;;;;;;s10s15s16s17;s2d3;w7;s4s6s13;s3;s9w12;d6;d8;d9;d10;s8s19;s10s19;s18s22;s1s3;s11s13;s1;s4;s5;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.985,.1726,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;.067,-2.9735,0;1.0056,-5.4472,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-1.1934,-.8825,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.0713,-.3199,0;.8987,.6651,0;1.4775,.2589,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI31369_m1_t1;ChEBI135812_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t1.sdf