CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3512_m1_t1 (1335)

Formula C₁₃H₁₂N₅O₅S₂

MW 382.39

InChIKey AIZCLVQJKDCRFP-OTHPQJBZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.3209

PSA 201.08

MR 95.5482

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.34488

PM7_Total_Energy_ev -4517.2649

PM7_Electronic_Energy_ev -32579.4466

PM7_Dipole_Debye 23.75871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.117

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 349.03

PM7_COSMO_Volue_cubic_ang 399.39

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 5.117

PM7_Energy_Gap_ev 5.927

PM7_Global_Hardness_ev 2.9635

PM7_Global_Softness_ev 0.33743883921039314

PM7_Chemical_Potential_ev -2.1535

PM7_Electronigativity_ev 2.1535

PM7_Back_Donation_Energy_ev -0.740875

PM7_Electrophilicity_ev 0.7824468112029694

OPENEYE_Name (2~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCCC3C(=O)[O-]

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C/1[C@H]2SCC[C@H](N2C1=O)C(=O)O

InChI 1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h4,6,11H,2-3H2,1H3,(H2,14,15)(H,21,22)/p-1/fC13H12N5O5S2/h14H2/q-1

InChI_3D 1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h4,6,11H,2-3H2,1H3,(H2,14,15)(H,21,22)/b16-8-,17-7-/t6-,11+/m0/s1

AuxInfo 1/1/N:13,4,10,1,2,5,7,11,9,6,12,8,3,17,14,18,15,16,22,20,19,21,23,25,24/E:(21,22)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNNNNOOO-OOSSHHHHHHHHHHHH/rB:d1;;;s4;;s2;s5;s7;s4;s6;s11;;s2d3;w7;s5s6s12;s3;s9w11;d8;d6;s8;d9;s13s15;s1s3;s10s12;s1;s4;s4;s5;s10;s10;s12;s13;s13;s13;s17;s17;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;-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;-6.089,1.9024,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-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;-4.767,5.1028,0;.4925,.0863,0;.1701,-.4702,0;-.551,-.8835,0;.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;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI3512_m1_t1;ChEBI55498_t1;ChEBI553473_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t1.sdf

Formula	C₁₃H₁₂N₅O₅S₂
MW	382.39
InChIKey	AIZCLVQJKDCRFP-OTHPQJBZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.3209
PSA	201.08
MR	95.5482
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.34488
PM7_Total_Energy_ev	-4517.2649
PM7_Electronic_Energy_ev	-32579.4466
PM7_Dipole_Debye	23.75871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.117
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	349.03
PM7_COSMO_Volue_cubic_ang	399.39
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	5.117
PM7_Energy_Gap_ev	5.927
PM7_Global_Hardness_ev	2.9635
PM7_Global_Softness_ev	0.33743883921039314
PM7_Chemical_Potential_ev	-2.1535
PM7_Electronigativity_ev	2.1535
PM7_Back_Donation_Energy_ev	-0.740875
PM7_Electrophilicity_ev	0.7824468112029694
OPENEYE_Name	(2~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCCC3C(=O)[O-]
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C/1[C@H]2SCC[C@H](N2C1=O)C(=O)O
InChI	1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h4,6,11H,2-3H2,1H3,(H2,14,15)(H,21,22)/p-1/fC13H12N5O5S2/h14H2/q-1
InChI_3D	1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h4,6,11H,2-3H2,1H3,(H2,14,15)(H,21,22)/b16-8-,17-7-/t6-,11+/m0/s1
AuxInfo	1/1/N:13,4,10,1,2,5,7,11,9,6,12,8,3,17,14,18,15,16,22,20,19,21,23,25,24/E:(21,22)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNNNNOOO-OOSSHHHHHHHHHHHH/rB:d1;;;s4;;s2;s5;s7;s4;s6;s11;;s2d3;w7;s5s6s12;s3;s9w11;d8;d6;s8;d9;s13s15;s1s3;s10s12;s1;s4;s4;s5;s10;s10;s12;s13;s13;s13;s17;s17;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;-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;-6.089,1.9024,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-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;-4.767,5.1028,0;.4925,.0863,0;.1701,-.4702,0;-.551,-.8835,0;.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;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI3512_m1_t1;ChEBI55498_t1;ChEBI553473_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t1.sdf