CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35017_m1 (11426)

Formula C₁₅H₁₄N₂O₆S₂

MW 382.41

InChIKey OHKOGUYZJXTSFX-GSNBKIEWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 0.8768

PSA 177.55

MR 94.3123

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.55759

PM7_Total_Energy_ev -4530.85291

PM7_Electronic_Energy_ev -34211.81329

PM7_Dipole_Debye 10.70003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.082

PM7_LUMO_Energy_ev 4.236

PM7_COSMO_Area_square_ang 328.14

PM7_COSMO_Volue_cubic_ang 421.34

PM7_Electron_Affinity_ev -4.236

PM7_Ionization_Energy_ev 3.082

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev 0.577

PM7_Electronigativity_ev -0.577

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 0.04549453402569008

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(2~{R})-2-carboxylato-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1cscc1C(C(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C)C(=O)[O-]

Canonical_SMILES O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/fC15H14N2O6S2/h16H/q-2

InChI_3D 1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,15,9,10,7,5,11,8,6,12,17,16,22,20,19,23,18,21,24,25/E:(1,2)(20,21)(22,23)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNO-O-OOOOSSHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;s6;s9;s10;s12;s12;s4s7s8;s5s10s11;s7s9;s6;s8;d5;d6;d7;d8;s2s3;s11s12;s1;s2;s3;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s17;/rC:-4.8377,.0551,0;-5.7882,.3654,0;-4.8377,1.677,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;2.1318,-3.0319,0;-3.366,2.366,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-1.634,2.366,0;-5.7929,1.3658,0;1.9514,.3089,0;-4.6832,-.4205,0;-6.1923,.0709,0;-4.6831,2.1525,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates ChEBI35017_m1;ChEBI51811

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35017_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35017_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35017_m1.sdf

Formula	C₁₅H₁₄N₂O₆S₂
MW	382.41
InChIKey	OHKOGUYZJXTSFX-GSNBKIEWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	0.8768
PSA	177.55
MR	94.3123
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.55759
PM7_Total_Energy_ev	-4530.85291
PM7_Electronic_Energy_ev	-34211.81329
PM7_Dipole_Debye	10.70003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.082
PM7_LUMO_Energy_ev	4.236
PM7_COSMO_Area_square_ang	328.14
PM7_COSMO_Volue_cubic_ang	421.34
PM7_Electron_Affinity_ev	-4.236
PM7_Ionization_Energy_ev	3.082
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	0.577
PM7_Electronigativity_ev	-0.577
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	0.04549453402569008
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(2~{R})-2-carboxylato-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1cscc1C(C(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C)C(=O)[O-]
Canonical_SMILES	O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/fC15H14N2O6S2/h16H/q-2
InChI_3D	1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,15,9,10,7,5,11,8,6,12,17,16,22,20,19,23,18,21,24,25/E:(1,2)(20,21)(22,23)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNO-O-OOOOSSHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;s6;s9;s10;s12;s12;s4s7s8;s5s10s11;s7s9;s6;s8;d5;d6;d7;d8;s2s3;s11s12;s1;s2;s3;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s17;/rC:-4.8377,.0551,0;-5.7882,.3654,0;-4.8377,1.677,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;2.1318,-3.0319,0;-3.366,2.366,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-1.634,2.366,0;-5.7929,1.3658,0;1.9514,.3089,0;-4.6832,-.4205,0;-6.1923,.0709,0;-4.6831,2.1525,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	ChEBI35017_m1;ChEBI51811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35017_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35017_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35017_m1.sdf