CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3483_m1_t0 (1296)

Formula C₁₄H₁₃N₈O₄S₃

MW 453.49

InChIKey MLYYVTUWGNIJIB-IKZYKXKQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.03

logP -0.3073

PSA 234.93

MR 106.69

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.28191

PM7_Total_Energy_ev -5094.19432

PM7_Electronic_Energy_ev -38520.25618

PM7_Dipole_Debye 5.46895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.7

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 408.9

PM7_COSMO_Volue_cubic_ang 472.73

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 5.7

PM7_Energy_Gap_ev 6.846

PM7_Global_Hardness_ev 3.423

PM7_Global_Softness_ev 0.29214139643587494

PM7_Chemical_Potential_ev -2.277

PM7_Electronigativity_ev 2.277

PM7_Back_Donation_Energy_ev -0.85575

PM7_Electrophilicity_ev 0.7573369851007887

OPENEYE_Name (6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1nnnn1CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnc(s4)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnc(s1)C)Cn1cnnn1

InChI 1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/fC14H13N8O4S3/h16H/q-1

InChI_3D 1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

AuxInfo 1/1/N:12,14,9,13,1,2,5,8,10,4,6,11,7,3,15,22,16,17,18,19,20,21,26,24,23,25,28,29,27/E:(25,26)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNNNNNO-OOOSSSHHHHHHHHHHHHH/rB:;;;d4;;s4;;s5;s6;s10;s2;s5;s8;d1;d2;d3s16;s15;d18;s1s14s19;s4s6s11;s8s10;s7;d6;d7;d8;s2s3;s9s11;s3s13;s1;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s22;/rC:-6.8326,1.0636,0;1.2267,-3.5426,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.6392,-4.3518,0;.8653,-.5013,0;-5.2429,1.8718,0;-7.7849,1.3687,0;2.2283,-3.5413,0;2.5389,-2.5892,0;-7.7865,2.3702,0;-6.835,2.6834,0;-6.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;.917,-2.587,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6775,.5883,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;.2346,-4.058,0;1.0438,-4.6456,0;.3454,-4.7564,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;

Duplicates ChEBI3483_m1_t0;ChEBI34615_m1_t0;ChEBI53657_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t0.sdf

Formula	C₁₄H₁₃N₈O₄S₃
MW	453.49
InChIKey	MLYYVTUWGNIJIB-IKZYKXKQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.03
logP	-0.3073
PSA	234.93
MR	106.69
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.28191
PM7_Total_Energy_ev	-5094.19432
PM7_Electronic_Energy_ev	-38520.25618
PM7_Dipole_Debye	5.46895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.7
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	408.9
PM7_COSMO_Volue_cubic_ang	472.73
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	5.7
PM7_Energy_Gap_ev	6.846
PM7_Global_Hardness_ev	3.423
PM7_Global_Softness_ev	0.29214139643587494
PM7_Chemical_Potential_ev	-2.277
PM7_Electronigativity_ev	2.277
PM7_Back_Donation_Energy_ev	-0.85575
PM7_Electrophilicity_ev	0.7573369851007887
OPENEYE_Name	(6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1nnnn1CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnc(s4)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnc(s1)C)Cn1cnnn1
InChI	1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/fC14H13N8O4S3/h16H/q-1
InChI_3D	1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
AuxInfo	1/1/N:12,14,9,13,1,2,5,8,10,4,6,11,7,3,15,22,16,17,18,19,20,21,26,24,23,25,28,29,27/E:(25,26)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNNNNNO-OOOSSSHHHHHHHHHHHHH/rB:;;;d4;;s4;;s5;s6;s10;s2;s5;s8;d1;d2;d3s16;s15;d18;s1s14s19;s4s6s11;s8s10;s7;d6;d7;d8;s2s3;s9s11;s3s13;s1;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s22;/rC:-6.8326,1.0636,0;1.2267,-3.5426,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.6392,-4.3518,0;.8653,-.5013,0;-5.2429,1.8718,0;-7.7849,1.3687,0;2.2283,-3.5413,0;2.5389,-2.5892,0;-7.7865,2.3702,0;-6.835,2.6834,0;-6.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;.917,-2.587,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6775,.5883,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;.2346,-4.058,0;1.0438,-4.6456,0;.3454,-4.7564,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;
Duplicates	ChEBI3483_m1_t0;ChEBI34615_m1_t0;ChEBI53657_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t0.sdf