CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3504_p0_t0 (1322)

Formula C₁₅H₁₇N₅O₆S₂

MW 427.45

InChIKey WYUSVOMTXWRGEK-BCDXRDRMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.26

logP 0.3708

PSA 209.98

MR 104.89

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.06728

PM7_Total_Energy_ev -5124.4457

PM7_Electronic_Energy_ev -39874.46727

PM7_Dipole_Debye 4.30606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 401.12

PM7_COSMO_Volue_cubic_ang 458.82

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.984965223766416

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC

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

InChI 1/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/f/h18,23H,16H2

InChI_3D 1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1

AuxInfo 1/1/N:13,14,15,10,1,5,2,7,11,4,9,6,12,8,3,19,16,20,17,18,23,21,22,24,25,26,28,27/E:(23,24)/F:13,14,15,10,1,5,2,7,11,4,9,6,12,8,3,19,16,20,17,18,23,21,24,22,25,26,28,27/rA:45cCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;s6;s11;;;s5;s2d3;w7;s4s6s12;s3;s9s11;d6;d8;d9;s8;s13s15;s14s17;s1s3;s10s12;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s20;s24;/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;2.5958,-1.504,0;-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;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;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;2.8464,-1.0713,0;2.3451,-1.9366,0;3.0284,-1.7546,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates ChEBI3504_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3504_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3504_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3504_p0_t0.sdf

Formula	C₁₅H₁₇N₅O₆S₂
MW	427.45
InChIKey	WYUSVOMTXWRGEK-BCDXRDRMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.26
logP	0.3708
PSA	209.98
MR	104.89
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.06728
PM7_Total_Energy_ev	-5124.4457
PM7_Electronic_Energy_ev	-39874.46727
PM7_Dipole_Debye	4.30606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	401.12
PM7_COSMO_Volue_cubic_ang	458.82
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.984965223766416
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC
InChI	1/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/f/h18,23H,16H2
InChI_3D	1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1
AuxInfo	1/1/N:13,14,15,10,1,5,2,7,11,4,9,6,12,8,3,19,16,20,17,18,23,21,22,24,25,26,28,27/E:(23,24)/F:13,14,15,10,1,5,2,7,11,4,9,6,12,8,3,19,16,20,17,18,23,21,24,22,25,26,28,27/rA:45cCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;s6;s11;;;s5;s2d3;w7;s4s6s12;s3;s9s11;d6;d8;d9;s8;s13s15;s14s17;s1s3;s10s12;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s20;s24;/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;2.5958,-1.504,0;-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;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;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;2.8464,-1.0713,0;2.3451,-1.9366,0;3.0284,-1.7546,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	ChEBI3504_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3504_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3504_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3504_p0_t0.sdf