CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3483_m1_t1 (1297)

Formula C₁₄H₁₃N₈O₄S₃

MW 453.49

InChIKey JPQSJKZLBFFVCM-YFRXQMJJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.17

logP -0.4847

PSA 235.26

MR 108.048

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.84804

PM7_Total_Energy_ev -5093.2918

PM7_Electronic_Energy_ev -40888.92277

PM7_Dipole_Debye 10.04389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.821

PM7_LUMO_Energy_ev 1.198

PM7_COSMO_Area_square_ang 378.47

PM7_COSMO_Volue_cubic_ang 467.67

PM7_Electron_Affinity_ev -1.198

PM7_Ionization_Energy_ev 5.821

PM7_Energy_Gap_ev 7.019

PM7_Global_Hardness_ev 3.5095

PM7_Global_Softness_ev 0.28494087476848556

PM7_Chemical_Potential_ev -2.3115

PM7_Electronigativity_ev 2.3115

PM7_Back_Donation_Energy_ev -0.877375

PM7_Electrophilicity_ev 0.7612241416156148

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

SMILES c1nnnn1CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnc(s4)C

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)Cn1cnnn1)CSc1nnc(s1)C

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/h5,7,10,12H,2-4H2,1H3,(H,25,26)/p-1/fC14H13N8O4S3/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/h5,7,10,12H,2-4H2,1H3,(H,25,26)/b16-9+/t7-,10-,12+/m0/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:42cCCCCCCCCCCCCCCNNNNNNNNOOO-OSSSHHHHHHHHHHHHH/rB:;;;s4;;s4;;s5;s6;s10;s2;s5;s8;d1;d2;d3s16;s15;d18;s1s14s19;s4s6s11;s8w10;d7;d6;s7;d8;s2s3;s9s11;s3s13;s1;s4;s5;s9;s9;s11;s12;s12;s12;s13;s13;s14;s14;/rC:-5.6756,3.8567,0;4.7231,-1.1524,0;3.3507,-.292,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.6927,-1.3971,0;1.7237,.3021,0;-5.123,2.1612,0;-6.5647,4.3145,0;3.9534,-1.7932,0;3.1048,-1.2613,0;-7.274,3.6074,0;-6.8227,2.7131,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;-5.2299,4.0833,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.8151,-.9123,0;5.5704,-1.8819,0;6.1775,-1.5194,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;

Duplicates ChEBI3483_m1_t1;ChEBI34615_m1_t1;ChEBI53657_t1;ChEBI94650_t1;ChEBI474053_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t1.sdf

Formula	C₁₄H₁₃N₈O₄S₃
MW	453.49
InChIKey	JPQSJKZLBFFVCM-YFRXQMJJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.17
logP	-0.4847
PSA	235.26
MR	108.048
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.84804
PM7_Total_Energy_ev	-5093.2918
PM7_Electronic_Energy_ev	-40888.92277
PM7_Dipole_Debye	10.04389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.821
PM7_LUMO_Energy_ev	1.198
PM7_COSMO_Area_square_ang	378.47
PM7_COSMO_Volue_cubic_ang	467.67
PM7_Electron_Affinity_ev	-1.198
PM7_Ionization_Energy_ev	5.821
PM7_Energy_Gap_ev	7.019
PM7_Global_Hardness_ev	3.5095
PM7_Global_Softness_ev	0.28494087476848556
PM7_Chemical_Potential_ev	-2.3115
PM7_Electronigativity_ev	2.3115
PM7_Back_Donation_Energy_ev	-0.877375
PM7_Electrophilicity_ev	0.7612241416156148
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{E})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[2-(tetrazol-1-yl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1nnnn1CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnc(s4)C
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)Cn1cnnn1)CSc1nnc(s1)C
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/h5,7,10,12H,2-4H2,1H3,(H,25,26)/p-1/fC14H13N8O4S3/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/h5,7,10,12H,2-4H2,1H3,(H,25,26)/b16-9+/t7-,10-,12+/m0/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:42cCCCCCCCCCCCCCCNNNNNNNNOOO-OSSSHHHHHHHHHHHHH/rB:;;;s4;;s4;;s5;s6;s10;s2;s5;s8;d1;d2;d3s16;s15;d18;s1s14s19;s4s6s11;s8w10;d7;d6;s7;d8;s2s3;s9s11;s3s13;s1;s4;s5;s9;s9;s11;s12;s12;s12;s13;s13;s14;s14;/rC:-5.6756,3.8567,0;4.7231,-1.1524,0;3.3507,-.292,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.6927,-1.3971,0;1.7237,.3021,0;-5.123,2.1612,0;-6.5647,4.3145,0;3.9534,-1.7932,0;3.1048,-1.2613,0;-7.274,3.6074,0;-6.8227,2.7131,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;-5.2299,4.0833,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.8151,-.9123,0;5.5704,-1.8819,0;6.1775,-1.5194,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;
Duplicates	ChEBI3483_m1_t1;ChEBI34615_m1_t1;ChEBI53657_t1;ChEBI94650_t1;ChEBI474053_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3483_m1_t1.sdf