CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2355 (559)

Formula C₇H₁₂N₂O₄S

MW 220.24

InChIKey MXRPNYMMDLFYDL-NMEJLEAANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 0.4301

PSA 120.8

MR 51.5182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.27824

PM7_Total_Energy_ev -2753.25475

PM7_Electronic_Energy_ev -14938.5126

PM7_Dipole_Debye 5.92536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 240.76

PM7_COSMO_Volue_cubic_ang 249.29

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 3.1376142695558995

OPENEYE_Name (2~{R})-2-acetamido-3-(methylcarbamoylsulfanyl)propanoic acid

SMILES C(=O)(C)NC(C(=O)O)CSC(=O)NC

Canonical_SMILES CNC(=O)SC[C@@H](C(=O)O)NC(=O)C

InChI 1/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/f/h8-9,11H

InChI_3D 1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,1,7,2,3,9,8,10,11,13,12,14/E:(11,12)/F:4,5,6,1,7,2,3,9,8,10,13,11,12,14/rA:26cCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;s1;;;s2s6;s1s7;s3s5;d1;d2;d3;s2;s3s6;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s13;/rC:;-.866,2.2321,0;.5,4.3301,0;-.5,-.866,0;2,5.1962,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,5.1962,0;1,0,0;-.866,3.2321,0;-.5,4.3301,0;-1.7321,1.7321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2,4.6962,0;2,5.6962,0;2.5,5.1962,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;.75,5.6292,0;-2.1651,1.9821,0;

Duplicates ChEBI2355

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2355.sdf

Formula	C₇H₁₂N₂O₄S
MW	220.24
InChIKey	MXRPNYMMDLFYDL-NMEJLEAANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	0.4301
PSA	120.8
MR	51.5182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.27824
PM7_Total_Energy_ev	-2753.25475
PM7_Electronic_Energy_ev	-14938.5126
PM7_Dipole_Debye	5.92536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	240.76
PM7_COSMO_Volue_cubic_ang	249.29
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	3.1376142695558995
OPENEYE_Name	(2~{R})-2-acetamido-3-(methylcarbamoylsulfanyl)propanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CSC(=O)NC
Canonical_SMILES	CNC(=O)SC[C@@H](C(=O)O)NC(=O)C
InChI	1/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/f/h8-9,11H
InChI_3D	1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,1,7,2,3,9,8,10,11,13,12,14/E:(11,12)/F:4,5,6,1,7,2,3,9,8,10,13,11,12,14/rA:26cCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;s1;;;s2s6;s1s7;s3s5;d1;d2;d3;s2;s3s6;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s13;/rC:;-.866,2.2321,0;.5,4.3301,0;-.5,-.866,0;2,5.1962,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,5.1962,0;1,0,0;-.866,3.2321,0;-.5,4.3301,0;-1.7321,1.7321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2,4.6962,0;2,5.6962,0;2.5,5.1962,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;.75,5.6292,0;-2.1651,1.9821,0;
Duplicates	ChEBI2355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2355.sdf