CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4886_p7 (2031)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey GGLZPLKKBSSKCX-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP -0.1753

PSA 90.24

MR 44.2839

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.00073

PM7_Total_Energy_ev -1865.67101

PM7_Electronic_Energy_ev -9347.51776

PM7_Dipole_Debye 9.36202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 197.03

PM7_COSMO_Volue_cubic_ang 201.84

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.2833587810514153

OPENEYE_Name (2~{S})-2-azaniumyl-4-ethylsulfanyl-butanoate

SMILES C(=O)(C(CCSCC)[NH3+])[O-]

Canonical_SMILES CCSCC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,4,3,5,6,1,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:;;s2;s3;s1s3;s6;d1;s1;s4s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI4886_p7;ChEBI68662_s0_p7;ChEBI68663_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4886_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4886_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4886_p7.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	GGLZPLKKBSSKCX-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	-0.1753
PSA	90.24
MR	44.2839
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.00073
PM7_Total_Energy_ev	-1865.67101
PM7_Electronic_Energy_ev	-9347.51776
PM7_Dipole_Debye	9.36202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	197.03
PM7_COSMO_Volue_cubic_ang	201.84
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.2833587810514153
OPENEYE_Name	(2~{S})-2-azaniumyl-4-ethylsulfanyl-butanoate
SMILES	C(=O)(C(CCSCC)[NH3+])[O-]
Canonical_SMILES	CCSCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,4,3,5,6,1,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:;;s2;s3;s1s3;s6;d1;s1;s4s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI4886_p7;ChEBI68662_s0_p7;ChEBI68663_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4886_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4886_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4886_p7.sdf