CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3515_t1 (1339)

Formula C₁₆H₁₅N₄O₈S

MW 423.38

InChIKey YNAPAOFDOSNWHJ-GDSSRGCBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.08

logP 0.3157

PSA 199.39

MR 101.733

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.34853

PM7_Total_Energy_ev -5448.99586

PM7_Electronic_Energy_ev -42918.63609

PM7_Dipole_Debye 17.58909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.455

PM7_LUMO_Energy_ev 1.295

PM7_COSMO_Area_square_ang 376.13

PM7_COSMO_Volue_cubic_ang 451.57

PM7_Electron_Affinity_ev -1.295

PM7_Ionization_Energy_ev 5.455

PM7_Energy_Gap_ev 6.75

PM7_Global_Hardness_ev 3.375

PM7_Global_Softness_ev 0.2962962962962963

PM7_Chemical_Potential_ev -2.08

PM7_Electronigativity_ev 2.08

PM7_Back_Donation_Energy_ev -0.84375

PM7_Electrophilicity_ev 0.6409481481481482

OPENEYE_Name (2~{S},3~{R},6~{R},7~{Z})-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)[O-])COC(=O)N

Canonical_SMILES CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)N)/c1ccco1

InChI 1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,7,11,14H,5-6H2,1H3,(H2,17,25)(H,23,24)/p-1/fC16H15N4O8S/h17H2/q-1

InChI_3D 1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,7,11,14H,5-6H2,1H3,(H2,17,25)(H,23,24)/b18-10-,19-9-/t7-,11+,14-/m1/s1

AuxInfo 1/1/N:15,1,2,3,16,12,6,4,8,13,5,10,7,14,9,11,19,20,17,18,23,21,22,26,24,28,25,27,29/E:(23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNOOOOOO-OOSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s4;s5;s8;;s6;s7;s13;;s6;w8;s5s7s14;s11;s10w13;d7;d9;d10;d11;s3s4;s9;s11s16;s15s17;s12s14;s1;s2;s3;s5;s6;s12;s12;s14;s15;s15;s15;s16;s16;s19;s19;/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;-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;-6.089,1.9024,0;1.7237,.3021,0;-4.8642,3.1271,0;-1.7375,.0003,0;4.3357,-.1194,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;3.0077,-1.2314,0;-2.702,4.7128,0;-1.1742,-2.2052,0;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;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;4.6567,-.5028,0;4.5072,.3503,0;

Duplicates ChEBI3515_t1;ChEBI3517_m1_t1;ChEBI94594_t1;ChEBI94687_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3515_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3515_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3515_t1.sdf

Formula	C₁₆H₁₅N₄O₈S
MW	423.38
InChIKey	YNAPAOFDOSNWHJ-GDSSRGCBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.08
logP	0.3157
PSA	199.39
MR	101.733
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.34853
PM7_Total_Energy_ev	-5448.99586
PM7_Electronic_Energy_ev	-42918.63609
PM7_Dipole_Debye	17.58909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.455
PM7_LUMO_Energy_ev	1.295
PM7_COSMO_Area_square_ang	376.13
PM7_COSMO_Volue_cubic_ang	451.57
PM7_Electron_Affinity_ev	-1.295
PM7_Ionization_Energy_ev	5.455
PM7_Energy_Gap_ev	6.75
PM7_Global_Hardness_ev	3.375
PM7_Global_Softness_ev	0.2962962962962963
PM7_Chemical_Potential_ev	-2.08
PM7_Electronigativity_ev	2.08
PM7_Back_Donation_Energy_ev	-0.84375
PM7_Electrophilicity_ev	0.6409481481481482
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{Z})-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)[O-])COC(=O)N
Canonical_SMILES	CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)N)/c1ccco1
InChI	1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,7,11,14H,5-6H2,1H3,(H2,17,25)(H,23,24)/p-1/fC16H15N4O8S/h17H2/q-1
InChI_3D	1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,7,11,14H,5-6H2,1H3,(H2,17,25)(H,23,24)/b18-10-,19-9-/t7-,11+,14-/m1/s1
AuxInfo	1/1/N:15,1,2,3,16,12,6,4,8,13,5,10,7,14,9,11,19,20,17,18,23,21,22,26,24,28,25,27,29/E:(23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNOOOOOO-OOSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s4;s5;s8;;s6;s7;s13;;s6;w8;s5s7s14;s11;s10w13;d7;d9;d10;d11;s3s4;s9;s11s16;s15s17;s12s14;s1;s2;s3;s5;s6;s12;s12;s14;s15;s15;s15;s16;s16;s19;s19;/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;-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;-6.089,1.9024,0;1.7237,.3021,0;-4.8642,3.1271,0;-1.7375,.0003,0;4.3357,-.1194,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;3.0077,-1.2314,0;-2.702,4.7128,0;-1.1742,-2.2052,0;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;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;4.6567,-.5028,0;4.5072,.3503,0;
Duplicates	ChEBI3515_t1;ChEBI3517_m1_t1;ChEBI94594_t1;ChEBI94687_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3515_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3515_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3515_t1.sdf