CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9542_p0 (4351)

Formula C₁₁H₁₆N₂O₄S

MW 272.32

InChIKey WKDDRNSBRWANNC-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 0.2242

PSA 129.16

MR 70.532

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.24613

PM7_Total_Energy_ev -3296.2337

PM7_Electronic_Energy_ev -21388.82024

PM7_Dipole_Debye 4.47544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 284.11

PM7_COSMO_Volue_cubic_ang 312.23

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 3.1326433852653817

OPENEYE_Name (5~{R},6~{S})-3-(2-aminoethylsulfanyl)-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES C1(=C(CC2N1C(=O)C2C(C)O)SCCN)C(=O)O

Canonical_SMILES NCCSC1=C(C(=O)O)N2[C@H](C1)[C@H](C2=O)[C@H](O)C

InChI 1/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1

AuxInfo 1/1/N:8,9,10,5,11,7,2,6,1,3,4,13,12,17,14,15,16,18/E:(16,17)/F:8,9,10,5,11,7,2,6,1,3,4,13,12,17,14,16,15,18/rA:34cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s5s6;;;s9;s6s8;s1s3s7;s9;d3;d4;s4;s11;s2s10;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s13;s16;s17;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;2.0002,1.7318,0;1.5001,.8658,0;-3.5392,.5002,0;-1.5392,-.4999,0;2.5003,2.5978,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;-.7911,1.2659,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;1.5672,1.9819,0;2.4332,1.4818,0;1.9331,.6158,0;1.0671,1.1159,0;-3.5392,1.0002,0;2.2504,3.0308,0;3.0003,2.5977,0;.8533,-2.4439,0;-3.9722,-.7498,0;

Duplicates ChEBI9542_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9542_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9542_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9542_p0.sdf

Formula	C₁₁H₁₆N₂O₄S
MW	272.32
InChIKey	WKDDRNSBRWANNC-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	0.2242
PSA	129.16
MR	70.532
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.24613
PM7_Total_Energy_ev	-3296.2337
PM7_Electronic_Energy_ev	-21388.82024
PM7_Dipole_Debye	4.47544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	284.11
PM7_COSMO_Volue_cubic_ang	312.23
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	3.1326433852653817
OPENEYE_Name	(5~{R},6~{S})-3-(2-aminoethylsulfanyl)-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C1(=C(CC2N1C(=O)C2C(C)O)SCCN)C(=O)O
Canonical_SMILES	NCCSC1=C(C(=O)O)N2[C@H](C1)[C@H](C2=O)[C@H](O)C
InChI	1/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1
AuxInfo	1/1/N:8,9,10,5,11,7,2,6,1,3,4,13,12,17,14,15,16,18/E:(16,17)/F:8,9,10,5,11,7,2,6,1,3,4,13,12,17,14,16,15,18/rA:34cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s5s6;;;s9;s6s8;s1s3s7;s9;d3;d4;s4;s11;s2s10;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s13;s16;s17;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;2.0002,1.7318,0;1.5001,.8658,0;-3.5392,.5002,0;-1.5392,-.4999,0;2.5003,2.5978,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;-.7911,1.2659,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;1.5672,1.9819,0;2.4332,1.4818,0;1.9331,.6158,0;1.0671,1.1159,0;-3.5392,1.0002,0;2.2504,3.0308,0;3.0003,2.5977,0;.8533,-2.4439,0;-3.9722,-.7498,0;
Duplicates	ChEBI9542_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9542_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9542_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9542_p0.sdf