CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3501_m1 (1317)

Formula C₁₆H₁₆N₃O₇S₂

MW 426.44

InChIKey WZOZEZRFJCJXNZ-DTTXAFKTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

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 -0.23

logP 1.1277

PSA 201.8

MR 102.34

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.39026

PM7_Total_Energy_ev -5160.76401

PM7_Electronic_Energy_ev -41449.61955

PM7_Dipole_Debye 14.59086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.534

PM7_LUMO_Energy_ev 1.819

PM7_COSMO_Area_square_ang 361.55

PM7_COSMO_Volue_cubic_ang 463.8

PM7_Electron_Affinity_ev -1.819

PM7_Ionization_Energy_ev 5.534

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -1.8575

PM7_Electronigativity_ev 1.8575

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 0.46923789609683125

OPENEYE_Name (6~{R},7~{S})-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cc(sc1)CC(=O)NC2(C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)N)OC

Canonical_SMILES CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N

InChI 1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/fC16H16N3O7S2/h18H,17H2/q-1

InChI_3D 1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

AuxInfo 1/1/N:14,1,2,3,15,16,11,6,4,9,5,8,7,12,10,13,18,19,17,23,20,22,21,24,26,25,27,28/E:(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNO-OOOOOOSSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;;s6;;s7s12;;s4s9;s6;s5s7s12;s10;s9s13;s8;d7;d8;d9;d10;s10s16;s13s14;s3s4;s11s12;s1;s2;s3;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;/rC:-8.5353,-.3618,0;-7.5824,-.6699,0;-8.5341,.6382,0;-6.9929,.1398,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;2.5973,-.504,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;-5.9929,.1398,0;.8653,-.5013,0;-1.7375,.0003,0;3.4626,-1.0053,0;-4.4929,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;2.5988,.496,0;1.7305,-1.0026,0;-2.7429,2.0058,0;-7.5842,.9519,0;-.8713,1.5112,0;-8.9398,-.6557,0;-7.4278,-1.1454,0;-8.9392,.9313,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;-5.9929,.6398,0;-5.9929,-.3602,0;1.1159,-.0687,0;.6146,-.9339,0;3.896,-.7559,0;3.4618,-1.5053,0;-4.7429,1.4388,0;

Duplicates ChEBI3501_m1;ChEBI53655

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3501_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3501_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3501_m1.sdf

Formula	C₁₆H₁₆N₃O₇S₂
MW	426.44
InChIKey	WZOZEZRFJCJXNZ-DTTXAFKTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
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	-0.23
logP	1.1277
PSA	201.8
MR	102.34
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.39026
PM7_Total_Energy_ev	-5160.76401
PM7_Electronic_Energy_ev	-41449.61955
PM7_Dipole_Debye	14.59086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.534
PM7_LUMO_Energy_ev	1.819
PM7_COSMO_Area_square_ang	361.55
PM7_COSMO_Volue_cubic_ang	463.8
PM7_Electron_Affinity_ev	-1.819
PM7_Ionization_Energy_ev	5.534
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-1.8575
PM7_Electronigativity_ev	1.8575
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	0.46923789609683125
OPENEYE_Name	(6~{R},7~{S})-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(sc1)CC(=O)NC2(C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)N)OC
Canonical_SMILES	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N
InChI	1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/fC16H16N3O7S2/h18H,17H2/q-1
InChI_3D	1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
AuxInfo	1/1/N:14,1,2,3,15,16,11,6,4,9,5,8,7,12,10,13,18,19,17,23,20,22,21,24,26,25,27,28/E:(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNO-OOOOOOSSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;;s6;;s7s12;;s4s9;s6;s5s7s12;s10;s9s13;s8;d7;d8;d9;d10;s10s16;s13s14;s3s4;s11s12;s1;s2;s3;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;/rC:-8.5353,-.3618,0;-7.5824,-.6699,0;-8.5341,.6382,0;-6.9929,.1398,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;2.5973,-.504,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;-5.9929,.1398,0;.8653,-.5013,0;-1.7375,.0003,0;3.4626,-1.0053,0;-4.4929,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;2.5988,.496,0;1.7305,-1.0026,0;-2.7429,2.0058,0;-7.5842,.9519,0;-.8713,1.5112,0;-8.9398,-.6557,0;-7.4278,-1.1454,0;-8.9392,.9313,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;-5.9929,.6398,0;-5.9929,-.3602,0;1.1159,-.0687,0;.6146,-.9339,0;3.896,-.7559,0;3.4618,-1.5053,0;-4.7429,1.4388,0;
Duplicates	ChEBI3501_m1;ChEBI53655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3501_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3501_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3501_m1.sdf