CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3514_m1_t0 (1336)

Formula C₁₈H₁₆N₈O₇S₃

MW 552.55

InChIKey PGSFBGXNEHRYRA-JOTTWHTENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.2

logP -0.7013

PSA 293.8

MR 134.178

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.72332

PM7_Total_Energy_ev -6511.07398

PM7_Electronic_Energy_ev -55336.22386

PM7_Dipole_Debye 31.0578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.587

PM7_LUMO_Energy_ev 2.175

PM7_COSMO_Area_square_ang 486.06

PM7_COSMO_Volue_cubic_ang 571.92

PM7_Electron_Affinity_ev -2.175

PM7_Ionization_Energy_ev 2.587

PM7_Energy_Gap_ev 4.762

PM7_Global_Hardness_ev 2.381

PM7_Global_Softness_ev 0.41999160016799664

PM7_Chemical_Potential_ev -0.206

PM7_Electronigativity_ev 0.206

PM7_Back_Donation_Energy_ev -0.59525

PM7_Electrophilicity_ev 0.008911381772364552

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-2,4-diaza-1-azanidacyclohex-3-en-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nc(=O)c(=O)[n-]n4C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=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/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/fC18H16N8O7S3/h21H,19H2/q-2

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/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

AuxInfo 1/6/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:52cCCCCCCCCCCCCCCCCCCNN-NNNNNNO-OOOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s6;;;s2;s4;s10;s5;s8;s14;;;s5;s2d3;s6;s7d9;w10;s4s8s15;s9s16s20;s3;s12s14;s11;d6;d7;d8;d11;d12;s17s22;s1s3;s13s15;s9s18;s1;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;4.3354,.4959,0;3.4649,.9985,0;-2.7429,.0003,0;2.5973,-.504,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.4648,-2.0066,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;4.3413,-.5093,0;2.6003,.4961,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4678,-1.0066,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;5.2,.9984,0;3.4635,1.9985,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.9648,-2.0081,0;2.9648,-2.0051,0;3.4633,-2.5066,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI3514_m1_t0;ChEBI3514_m5_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t0.sdf

Formula	C₁₈H₁₆N₈O₇S₃
MW	552.55
InChIKey	PGSFBGXNEHRYRA-JOTTWHTENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.2
logP	-0.7013
PSA	293.8
MR	134.178
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.72332
PM7_Total_Energy_ev	-6511.07398
PM7_Electronic_Energy_ev	-55336.22386
PM7_Dipole_Debye	31.0578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.587
PM7_LUMO_Energy_ev	2.175
PM7_COSMO_Area_square_ang	486.06
PM7_COSMO_Volue_cubic_ang	571.92
PM7_Electron_Affinity_ev	-2.175
PM7_Ionization_Energy_ev	2.587
PM7_Energy_Gap_ev	4.762
PM7_Global_Hardness_ev	2.381
PM7_Global_Softness_ev	0.41999160016799664
PM7_Chemical_Potential_ev	-0.206
PM7_Electronigativity_ev	0.206
PM7_Back_Donation_Energy_ev	-0.59525
PM7_Electrophilicity_ev	0.008911381772364552
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-2,4-diaza-1-azanidacyclohex-3-en-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nc(=O)c(=O)[n-]n4C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=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/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/fC18H16N8O7S3/h21H,19H2/q-2
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/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
AuxInfo	1/6/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:52cCCCCCCCCCCCCCCCCCCNN-NNNNNNO-OOOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s6;;;s2;s4;s10;s5;s8;s14;;;s5;s2d3;s6;s7d9;w10;s4s8s15;s9s16s20;s3;s12s14;s11;d6;d7;d8;d11;d12;s17s22;s1s3;s13s15;s9s18;s1;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;4.3354,.4959,0;3.4649,.9985,0;-2.7429,.0003,0;2.5973,-.504,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.4648,-2.0066,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;4.3413,-.5093,0;2.6003,.4961,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4678,-1.0066,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;5.2,.9984,0;3.4635,1.9985,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.9648,-2.0081,0;2.9648,-2.0051,0;3.4633,-2.5066,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI3514_m1_t0;ChEBI3514_m5_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3514_m1_t0.sdf