CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194372 (107621)

Formula C₁₁H₁₂NO₃S

MW 238.28

InChIKey CICOZWHZVMOPJS-NQKCXDFRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

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 1.48

logP 1.7589

PSA 91.7

MR 62.1645

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.57511

PM7_Total_Energy_ev -2764.52872

PM7_Electronic_Energy_ev -16088.25068

PM7_Dipole_Debye 12.04846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.212

PM7_LUMO_Energy_ev 2.226

PM7_COSMO_Area_square_ang 260.16

PM7_COSMO_Volue_cubic_ang 281.92

PM7_Electron_Affinity_ev -2.226

PM7_Ionization_Energy_ev 5.212

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -1.493

PM7_Electronigativity_ev 1.493

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 0.299683920408712

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

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

Canonical_SMILES OC(=O)[C@@H](NC(=O)C)CSc1ccccc1

InChI 1/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/fC11H12NO3S/h12H/q-1

InChI_3D 1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,7,6,11,8,12,14,13,15,16/E:(3,4)(5,6)(14,15)/F:m/E:m/rA:28cCCCCCCCCCCCNO-OOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8s10;s7s11;s8;d7;d8;s6s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;.2679,5.7425,0;-.866,3.5104,0;-1.7321,4.0104,0;-1.2321,4.8764,0;-3.4641,4.0104,0;.2679,4.0104,0;-2.5981,5.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.701,5.4925,0;-.1651,5.9925,0;.5179,6.1755,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;

Duplicates ChEBI194372

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194372.sdf

Formula	C₁₁H₁₂NO₃S
MW	238.28
InChIKey	CICOZWHZVMOPJS-NQKCXDFRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
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	1.48
logP	1.7589
PSA	91.7
MR	62.1645
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.57511
PM7_Total_Energy_ev	-2764.52872
PM7_Electronic_Energy_ev	-16088.25068
PM7_Dipole_Debye	12.04846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.212
PM7_LUMO_Energy_ev	2.226
PM7_COSMO_Area_square_ang	260.16
PM7_COSMO_Volue_cubic_ang	281.92
PM7_Electron_Affinity_ev	-2.226
PM7_Ionization_Energy_ev	5.212
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-1.493
PM7_Electronigativity_ev	1.493
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	0.299683920408712
OPENEYE_Name	(2~{R})-2-acetamido-3-phenylsulfanyl-propanoate
SMILES	c1ccc(cc1)SCC(C(=O)[O-])NC(=O)C
Canonical_SMILES	OC(=O)[C@@H](NC(=O)C)CSc1ccccc1
InChI	1/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/fC11H12NO3S/h12H/q-1
InChI_3D	1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,7,6,11,8,12,14,13,15,16/E:(3,4)(5,6)(14,15)/F:m/E:m/rA:28cCCCCCCCCCCCNO-OOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8s10;s7s11;s8;d7;d8;s6s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;.2679,5.7425,0;-.866,3.5104,0;-1.7321,4.0104,0;-1.2321,4.8764,0;-3.4641,4.0104,0;.2679,4.0104,0;-2.5981,5.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.701,5.4925,0;-.1651,5.9925,0;.5179,6.1755,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;
Duplicates	ChEBI194372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194372.sdf