CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194342 (107595)

Formula C₁₂H₁₄NO₃S

MW 252.31

InChIKey BJUXDERNWYKSIQ-SFXWXZOONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.9

PSA 91.7

MR 67.8075

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.10794

PM7_Total_Energy_ev -2914.59018

PM7_Electronic_Energy_ev -17883.81166

PM7_Dipole_Debye 9.96273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.356

PM7_LUMO_Energy_ev 2.48

PM7_COSMO_Area_square_ang 274.14

PM7_COSMO_Volue_cubic_ang 302.63

PM7_Electron_Affinity_ev -2.48

PM7_Ionization_Energy_ev 5.356

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -1.438

PM7_Electronigativity_ev 1.438

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 0.26389025012761613

OPENEYE_Name (2~{R})-2-acetamido-3-benzylsulfanyl-propanoate

SMILES c1ccc(cc1)CSCC(C(=O)[O-])NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSCc1ccccc1

InChI 1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/fC12H14NO3S/h13H/q-1

InChI_3D 1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,11,7,6,12,8,13,15,14,16,17/E:(3,4)(5,6)(15,16)/F:m/E:m/rA:31cCCCCCCCCCCCCNO-OOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;;s8s11;s7s12;s8;d7;d8;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.1444,0;0,7.0104,0;2.5,5.1444,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;-.866,7.5104,0;1,4.2783,0;.866,7.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.6444,0;2.5,5.6444,0;3,5.1444,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;1.25,6.4434,0;

Duplicates ChEBI194342

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194342.sdf

Formula	C₁₂H₁₄NO₃S
MW	252.31
InChIKey	BJUXDERNWYKSIQ-SFXWXZOONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.9
PSA	91.7
MR	67.8075
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.10794
PM7_Total_Energy_ev	-2914.59018
PM7_Electronic_Energy_ev	-17883.81166
PM7_Dipole_Debye	9.96273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.356
PM7_LUMO_Energy_ev	2.48
PM7_COSMO_Area_square_ang	274.14
PM7_COSMO_Volue_cubic_ang	302.63
PM7_Electron_Affinity_ev	-2.48
PM7_Ionization_Energy_ev	5.356
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-1.438
PM7_Electronigativity_ev	1.438
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	0.26389025012761613
OPENEYE_Name	(2~{R})-2-acetamido-3-benzylsulfanyl-propanoate
SMILES	c1ccc(cc1)CSCC(C(=O)[O-])NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
InChI	1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/fC12H14NO3S/h13H/q-1
InChI_3D	1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,11,7,6,12,8,13,15,14,16,17/E:(3,4)(5,6)(15,16)/F:m/E:m/rA:31cCCCCCCCCCCCCNO-OOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;;s8s11;s7s12;s8;d7;d8;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.1444,0;0,7.0104,0;2.5,5.1444,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;-.866,7.5104,0;1,4.2783,0;.866,7.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.6444,0;2.5,5.6444,0;3,5.1444,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;1.25,6.4434,0;
Duplicates	ChEBI194342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194342.sdf