CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3510_t1 (1333)

Formula C₁₅H₁₂N₄O₆S₂

MW 408.4

InChIKey NBWAFQVXSWZKPH-ISSXUOEONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.8285

PSA 216.79

MR 102.482

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.20165

PM7_Total_Energy_ev -4874.19964

PM7_Electronic_Energy_ev -35777.85339

PM7_Dipole_Debye 7.39292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.182

PM7_LUMO_Energy_ev 3.708

PM7_COSMO_Area_square_ang 374.45

PM7_COSMO_Volue_cubic_ang 426.68

PM7_Electron_Affinity_ev -3.708

PM7_Ionization_Energy_ev 3.182

PM7_Energy_Gap_ev 6.89

PM7_Global_Hardness_ev 3.445

PM7_Global_Softness_ev 0.29027576197387517

PM7_Chemical_Potential_ev 0.263

PM7_Electronigativity_ev -0.263

PM7_Back_Donation_Energy_ev -0.86125

PM7_Electrophilicity_ev 0.010039042089985486

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

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

Canonical_SMILES OC(=O)C/C=C(C(=O)/N=C/1C(=O)N2[C@@H]1SCC[C@H]2C(=O)O)/c1csc(n1)N

InChI 1/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,5,8,13H,2-4H2,(H2,16,17)(H,20,21)(H,24,25)/p-2/fC15H12N4O6S2/h16H2/q-2

InChI_3D 1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,5,8,13H,2-4H2,(H2,16,17)(H,20,21)(H,24,25)/b6-1-,18-10+/t8-,13+/m0/s1

AuxInfo 1/1/N:7,15,4,12,1,8,2,5,11,13,10,6,14,9,3,18,16,19,17,23,25,22,20,21,24,27,26/E:(20,21)(24,25)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNNOOOOO-O-SSHHHHHHHHHHHH/rB:d1;;;s4;;;s2w7;s5;s8;;s4;s6;s13;s7s11;s2d3;s5s6s14;s3;s10w13;d6;d9;d10;d11;s9;s11;s1s3;s12s14;s1;s4;s4;s5;s7;s12;s12;s14;s15;s15;s18;s18;/rC:-6.867,2.5307,0;-6.089,1.9024,0;-7.4494,1.0194,0;;-.8716,-.4998,0;-2.7429,.0003,0;-4.8642,3.1271,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;-2.9324,3.6448,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-3.8983,3.3859,0;-6.4491,.968,0;-1.7375,.0003,0;-8.0787,.2423,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-2.6736,4.6107,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-7.7084,1.9899,0;-.8713,1.5112,0;-6.8399,3.03,0;.4925,.0863,0;.1701,-.4702,0;-.551,-.8835,0;-5.2178,3.4807,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-3.7689,2.903,0;-4.0277,3.8689,0;-8.5726,.3205,0;-7.8995,-.2245,0;

Duplicates ChEBI3510_t1;ChEBI34618_m1_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t1.sdf

Formula	C₁₅H₁₂N₄O₆S₂
MW	408.4
InChIKey	NBWAFQVXSWZKPH-ISSXUOEONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.8285
PSA	216.79
MR	102.482
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.20165
PM7_Total_Energy_ev	-4874.19964
PM7_Electronic_Energy_ev	-35777.85339
PM7_Dipole_Debye	7.39292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.182
PM7_LUMO_Energy_ev	3.708
PM7_COSMO_Area_square_ang	374.45
PM7_COSMO_Volue_cubic_ang	426.68
PM7_Electron_Affinity_ev	-3.708
PM7_Ionization_Energy_ev	3.182
PM7_Energy_Gap_ev	6.89
PM7_Global_Hardness_ev	3.445
PM7_Global_Softness_ev	0.29027576197387517
PM7_Chemical_Potential_ev	0.263
PM7_Electronigativity_ev	-0.263
PM7_Back_Donation_Energy_ev	-0.86125
PM7_Electrophilicity_ev	0.010039042089985486
OPENEYE_Name	(2~{S},6~{R},7~{E})-7-[(~{Z})-2-(2-aminothiazol-4-yl)-4-carboxylato-but-2-enoyl]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=CCC(=O)[O-])C(=O)N=C2C(=O)N3C2SCCC3C(=O)[O-]
Canonical_SMILES	OC(=O)C/C=C(C(=O)/N=C/1C(=O)N2[C@@H]1SCC[C@H]2C(=O)O)/c1csc(n1)N
InChI	1/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,5,8,13H,2-4H2,(H2,16,17)(H,20,21)(H,24,25)/p-2/fC15H12N4O6S2/h16H2/q-2
InChI_3D	1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,5,8,13H,2-4H2,(H2,16,17)(H,20,21)(H,24,25)/b6-1-,18-10+/t8-,13+/m0/s1
AuxInfo	1/1/N:7,15,4,12,1,8,2,5,11,13,10,6,14,9,3,18,16,19,17,23,25,22,20,21,24,27,26/E:(20,21)(24,25)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNNOOOOO-O-SSHHHHHHHHHHHH/rB:d1;;;s4;;;s2w7;s5;s8;;s4;s6;s13;s7s11;s2d3;s5s6s14;s3;s10w13;d6;d9;d10;d11;s9;s11;s1s3;s12s14;s1;s4;s4;s5;s7;s12;s12;s14;s15;s15;s18;s18;/rC:-6.867,2.5307,0;-6.089,1.9024,0;-7.4494,1.0194,0;;-.8716,-.4998,0;-2.7429,.0003,0;-4.8642,3.1271,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;-2.9324,3.6448,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-3.8983,3.3859,0;-6.4491,.968,0;-1.7375,.0003,0;-8.0787,.2423,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-2.6736,4.6107,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-7.7084,1.9899,0;-.8713,1.5112,0;-6.8399,3.03,0;.4925,.0863,0;.1701,-.4702,0;-.551,-.8835,0;-5.2178,3.4807,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-3.7689,2.903,0;-4.0277,3.8689,0;-8.5726,.3205,0;-7.8995,-.2245,0;
Duplicates	ChEBI3510_t1;ChEBI34618_m1_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t1.sdf