CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3512_m1_t0 (1334)

Formula C₁₃H₁₂N₅O₅S₂

MW 382.39

InChIKey NNULBSISHYWZJU-WJSUSTEMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.3542

PSA 200.75

MR 94.1909

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.41486

PM7_Total_Energy_ev -4517.97195

PM7_Electronic_Energy_ev -32426.69062

PM7_Dipole_Debye 24.00171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.097

PM7_LUMO_Energy_ev 0.744

PM7_COSMO_Area_square_ang 353.95

PM7_COSMO_Volue_cubic_ang 404.73

PM7_Electron_Affinity_ev -0.744

PM7_Ionization_Energy_ev 5.097

PM7_Energy_Gap_ev 5.841

PM7_Global_Hardness_ev 2.9205

PM7_Global_Softness_ev 0.342407122068139

PM7_Chemical_Potential_ev -2.1765

PM7_Electronigativity_ev 2.1765

PM7_Back_Donation_Energy_ev -0.730125

PM7_Electrophilicity_ev 0.8110173343605547

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-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-]

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC=C(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/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/fC13H12N5O5S2/h16H,14H2/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/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/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:37cCCCCCCCCCCCCCNNNNNO-OOOOSSHHHHHHHHHHHH/rB:d1;;;d4;;s2;s5;s7;s4;s6;s11;;s2d3;w7;s5s6s12;s3;s9s11;s8;d6;d8;d9;s13s15;s1s3;s10s12;s1;s4;s10;s10;s11;s12;s13;s13;s13;s17;s17;s18;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;-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;-7.2429,.1398,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-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;-7.0712,2.4716,0;.4326,-.2507,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI3512_m1_t0;ChEBI55498_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t0.sdf

Formula	C₁₃H₁₂N₅O₅S₂
MW	382.39
InChIKey	NNULBSISHYWZJU-WJSUSTEMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.3542
PSA	200.75
MR	94.1909
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.41486
PM7_Total_Energy_ev	-4517.97195
PM7_Electronic_Energy_ev	-32426.69062
PM7_Dipole_Debye	24.00171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.097
PM7_LUMO_Energy_ev	0.744
PM7_COSMO_Area_square_ang	353.95
PM7_COSMO_Volue_cubic_ang	404.73
PM7_Electron_Affinity_ev	-0.744
PM7_Ionization_Energy_ev	5.097
PM7_Energy_Gap_ev	5.841
PM7_Global_Hardness_ev	2.9205
PM7_Global_Softness_ev	0.342407122068139
PM7_Chemical_Potential_ev	-2.1765
PM7_Electronigativity_ev	2.1765
PM7_Back_Donation_Energy_ev	-0.730125
PM7_Electrophilicity_ev	0.8110173343605547
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-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-]
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC=C(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/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/fC13H12N5O5S2/h16H,14H2/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/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/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:37cCCCCCCCCCCCCCNNNNNO-OOOOSSHHHHHHHHHHHH/rB:d1;;;d4;;s2;s5;s7;s4;s6;s11;;s2d3;w7;s5s6s12;s3;s9s11;s8;d6;d8;d9;s13s15;s1s3;s10s12;s1;s4;s10;s10;s11;s12;s13;s13;s13;s17;s17;s18;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;-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;-7.2429,.1398,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-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;-7.0712,2.4716,0;.4326,-.2507,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI3512_m1_t0;ChEBI55498_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3512_m1_t0.sdf