CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3498_m1_t1 (1315)

Formula C₁₆H₁₆N₅O₇S₂

MW 454.45

InChIKey AIXOTSLDWBUMGD-WITQLKQQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.21

logP 0.1101

PSA 227.38

MR 111.254

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.02766

PM7_Total_Energy_ev -5531.11931

PM7_Electronic_Energy_ev -44921.74095

PM7_Dipole_Debye 11.33818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.648

PM7_LUMO_Energy_ev 1.589

PM7_COSMO_Area_square_ang 395.51

PM7_COSMO_Volue_cubic_ang 474.42

PM7_Electron_Affinity_ev -1.589

PM7_Ionization_Energy_ev 5.648

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -2.0295

PM7_Electronigativity_ev 2.0295

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 0.5691405623877297

OPENEYE_Name (2~{S},3~{R},6~{R},7~{Z})-3-(acetoxymethyl)-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-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)[O-])COC(=O)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)C

InChI 1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,7,11,14H,3-4H2,1-2H3,(H2,17,18)(H,25,26)/p-1/fC16H16N5O7S2/h17H2/q-1

InChI_3D 1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,7,11,14H,3-4H2,1-2H3,(H2,17,18)(H,25,26)/b19-10-,20-9-/t7-,11+,14-/m1/s1

AuxInfo 1/1/N:14,15,16,11,1,10,5,2,7,12,4,9,6,13,8,3,20,17,21,18,19,26,25,23,22,24,28,27,30,29/E:(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNOOO-OOOOSSHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;;s5;s6;s12;s10;;s5;s2d3;w7;s4s6s13;s3;s9w12;d8;d6;s8;d9;d10;s10s16;s15s18;s1s3;s11s13;s1;s4;s5;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;/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;-1.5152,-1.2651,0;-3.1912,2.6788,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;3.0077,-1.2314,0;2.7087,.4747,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI3498_m1_t1;ChEBI53670_t1;ChEBI94427_s0_t1;ChEBI94739_t1;ChEBI204928_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t1.sdf

Formula	C₁₆H₁₆N₅O₇S₂
MW	454.45
InChIKey	AIXOTSLDWBUMGD-WITQLKQQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.21
logP	0.1101
PSA	227.38
MR	111.254
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.02766
PM7_Total_Energy_ev	-5531.11931
PM7_Electronic_Energy_ev	-44921.74095
PM7_Dipole_Debye	11.33818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.648
PM7_LUMO_Energy_ev	1.589
PM7_COSMO_Area_square_ang	395.51
PM7_COSMO_Volue_cubic_ang	474.42
PM7_Electron_Affinity_ev	-1.589
PM7_Ionization_Energy_ev	5.648
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-2.0295
PM7_Electronigativity_ev	2.0295
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	0.5691405623877297
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{Z})-3-(acetoxymethyl)-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-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)[O-])COC(=O)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)C
InChI	1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,7,11,14H,3-4H2,1-2H3,(H2,17,18)(H,25,26)/p-1/fC16H16N5O7S2/h17H2/q-1
InChI_3D	1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,7,11,14H,3-4H2,1-2H3,(H2,17,18)(H,25,26)/b19-10-,20-9-/t7-,11+,14-/m1/s1
AuxInfo	1/1/N:14,15,16,11,1,10,5,2,7,12,4,9,6,13,8,3,20,17,21,18,19,26,25,23,22,24,28,27,30,29/E:(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNOOO-OOOOSSHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;;s5;s6;s12;s10;;s5;s2d3;w7;s4s6s13;s3;s9w12;d8;d6;s8;d9;d10;s10s16;s15s18;s1s3;s11s13;s1;s4;s5;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;/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;-1.5152,-1.2651,0;-3.1912,2.6788,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;3.0077,-1.2314,0;2.7087,.4747,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI3498_m1_t1;ChEBI53670_t1;ChEBI94427_s0_t1;ChEBI94739_t1;ChEBI204928_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t1.sdf