CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3498_m1_t0 (1314)

Formula C₁₆H₁₆N₅O₇S₂

MW 454.45

InChIKey GPRBEKHLDVQUJE-DSHPWAFHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.41

logP 0.2875

PSA 227.05

MR 109.897

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.55019

PM7_Total_Energy_ev -5531.59047

PM7_Electronic_Energy_ev -43222.39642

PM7_Dipole_Debye 21.12838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.31

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 422.94

PM7_COSMO_Volue_cubic_ang 488.84

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 5.31

PM7_Energy_Gap_ev 6.009

PM7_Global_Hardness_ev 3.0045

PM7_Global_Softness_ev 0.3328340822100183

PM7_Chemical_Potential_ev -2.3055

PM7_Electronigativity_ev 2.3055

PM7_Back_Donation_Energy_ev -0.751125

PM7_Electrophilicity_ev 0.8845615327009486

OPENEYE_Name (6~{R},7~{R})-3-(acetoxymethyl)-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-])COC(=O)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C

InChI 1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/fC16H16N5O7S2/h19H,17H2/q-1

InChI_3D 1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

AuxInfo 1/1/N:14,15,16,11,1,10,5,2,7,12,4,9,6,13,8,3,20,17,21,18,19,26,25,23,22,24,28,27,30,29/E:(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNO-OOOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;;s5;s6;s12;s10;;s5;s2d3;w7;s4s6s13;s3;s9s12;s8;d6;d8;d9;d10;s10s16;s15s18;s1s3;s11s13;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s21;/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;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;-7.2429,.1398,0;.8653,-.5013,0;-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;.8622,-2.5013,0;1.7305,-1.0026,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI3498_m1_t0;ChEBI53670_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t0.sdf

Formula	C₁₆H₁₆N₅O₇S₂
MW	454.45
InChIKey	GPRBEKHLDVQUJE-DSHPWAFHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.41
logP	0.2875
PSA	227.05
MR	109.897
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.55019
PM7_Total_Energy_ev	-5531.59047
PM7_Electronic_Energy_ev	-43222.39642
PM7_Dipole_Debye	21.12838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.31
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	422.94
PM7_COSMO_Volue_cubic_ang	488.84
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	5.31
PM7_Energy_Gap_ev	6.009
PM7_Global_Hardness_ev	3.0045
PM7_Global_Softness_ev	0.3328340822100183
PM7_Chemical_Potential_ev	-2.3055
PM7_Electronigativity_ev	2.3055
PM7_Back_Donation_Energy_ev	-0.751125
PM7_Electrophilicity_ev	0.8845615327009486
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-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-])COC(=O)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C
InChI	1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/fC16H16N5O7S2/h19H,17H2/q-1
InChI_3D	1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
AuxInfo	1/1/N:14,15,16,11,1,10,5,2,7,12,4,9,6,13,8,3,20,17,21,18,19,26,25,23,22,24,28,27,30,29/E:(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNO-OOOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;;s5;s6;s12;s10;;s5;s2d3;w7;s4s6s13;s3;s9s12;s8;d6;d8;d9;d10;s10s16;s15s18;s1s3;s11s13;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s21;/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;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;-7.2429,.1398,0;.8653,-.5013,0;-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;.8622,-2.5013,0;1.7305,-1.0026,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI3498_m1_t0;ChEBI53670_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3498_m1_t0.sdf