CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3514_m1_t1 (1337)

Formula C₁₈H₁₇N₈O₇S₃

MW 553.56

InChIKey SZJREAHSBSGQMV-ZRIYAJMDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 15

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.08

logP -0.8787

PSA 294.13

MR 135.535

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.96924

PM7_Total_Energy_ev -6523.42455

PM7_Electronic_Energy_ev -58661.48496

PM7_Dipole_Debye 10.58838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.993

PM7_LUMO_Energy_ev 0.986

PM7_COSMO_Area_square_ang 449.78

PM7_COSMO_Volue_cubic_ang 569.81

PM7_Electron_Affinity_ev -0.986

PM7_Ionization_Energy_ev 5.993

PM7_Energy_Gap_ev 6.979

PM7_Global_Hardness_ev 3.4895

PM7_Global_Softness_ev 0.2865740077374982

PM7_Chemical_Potential_ev -2.5035

PM7_Electronigativity_ev 2.5035

PM7_Back_Donation_Energy_ev -0.872375

PM7_Electrophilicity_ev 0.8980530520131824

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(2-methyl-5,6-dioxo-1~{H}-1,2,4-triazin-3-yl)sulfanylmethyl]-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-])CSc4nc(=O)c(=O)[nH]n4C

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)CSc1nc(=O)c(=O)[nH]n1C

InChI 1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5-6,10,15H,3-4H2,1-2H3,(H2,19,20)(H,23,29)(H,31,32)/p-1/fC18H17N8O7S3/h23H,19H2/q-1

InChI_3D 1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5-6,10,15H,3-4H2,1-2H3,(H2,19,20)(H,23,29)(H,31,32)/b21-9-,24-8-/t6-,10-,15+/m0/s1

AuxInfo 1/1/N:16,17,13,18,1,5,2,10,14,4,12,7,6,8,15,11,3,9,25,19,26,21,20,22,24,23,32,29,28,30,27,31,33,35,34,36/E:(31,32)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOO-OOSSSHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;;s2;s4;s10;s5;s8;s14;;;s5;s2d3;s6;s7d9;w10;s4s8s15;s9s16s20;s3;s12w14;d11;d6;d7;d8;s11;d12;s17s22;s1s3;s13s15;s9s18;s1;s4;s5;s13;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s25;s25;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;3.7396,3.2975,0;2.7498,3.1225,0;-2.7429,.0003,0;3.0517,1.414,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.6824,.8213,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;4.3906,2.5316,0;2.4108,2.1817,0;-4.8642,3.1271,0;-1.7375,.0003,0;4.0416,1.589,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;4.0785,4.2383,0;2.1056,3.8874,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;2.7087,.4747,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.0663,1.1417,0;4.2986,.5009,0;5.0028,.4375,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;4.8829,2.6186,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI3514_m1_t1;ChEBI3514_m5_t1;ChEBI29007_t1;ChEBI53658_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t1.sdf

Formula	C₁₈H₁₇N₈O₇S₃
MW	553.56
InChIKey	SZJREAHSBSGQMV-ZRIYAJMDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	15
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.08
logP	-0.8787
PSA	294.13
MR	135.535
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.96924
PM7_Total_Energy_ev	-6523.42455
PM7_Electronic_Energy_ev	-58661.48496
PM7_Dipole_Debye	10.58838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.993
PM7_LUMO_Energy_ev	0.986
PM7_COSMO_Area_square_ang	449.78
PM7_COSMO_Volue_cubic_ang	569.81
PM7_Electron_Affinity_ev	-0.986
PM7_Ionization_Energy_ev	5.993
PM7_Energy_Gap_ev	6.979
PM7_Global_Hardness_ev	3.4895
PM7_Global_Softness_ev	0.2865740077374982
PM7_Chemical_Potential_ev	-2.5035
PM7_Electronigativity_ev	2.5035
PM7_Back_Donation_Energy_ev	-0.872375
PM7_Electrophilicity_ev	0.8980530520131824
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(2-methyl-5,6-dioxo-1~{H}-1,2,4-triazin-3-yl)sulfanylmethyl]-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-])CSc4nc(=O)c(=O)[nH]n4C
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)CSc1nc(=O)c(=O)[nH]n1C
InChI	1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5-6,10,15H,3-4H2,1-2H3,(H2,19,20)(H,23,29)(H,31,32)/p-1/fC18H17N8O7S3/h23H,19H2/q-1
InChI_3D	1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5-6,10,15H,3-4H2,1-2H3,(H2,19,20)(H,23,29)(H,31,32)/b21-9-,24-8-/t6-,10-,15+/m0/s1
AuxInfo	1/1/N:16,17,13,18,1,5,2,10,14,4,12,7,6,8,15,11,3,9,25,19,26,21,20,22,24,23,32,29,28,30,27,31,33,35,34,36/E:(31,32)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOO-OOSSSHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;;s2;s4;s10;s5;s8;s14;;;s5;s2d3;s6;s7d9;w10;s4s8s15;s9s16s20;s3;s12w14;d11;d6;d7;d8;s11;d12;s17s22;s1s3;s13s15;s9s18;s1;s4;s5;s13;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s25;s25;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;3.7396,3.2975,0;2.7498,3.1225,0;-2.7429,.0003,0;3.0517,1.414,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.6824,.8213,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;4.3906,2.5316,0;2.4108,2.1817,0;-4.8642,3.1271,0;-1.7375,.0003,0;4.0416,1.589,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;4.0785,4.2383,0;2.1056,3.8874,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;2.7087,.4747,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.0663,1.1417,0;4.2986,.5009,0;5.0028,.4375,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;4.8829,2.6186,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI3514_m1_t1;ChEBI3514_m5_t1;ChEBI29007_t1;ChEBI53658_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t1.sdf