CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17482_p0 (6410)

Formula C₇H₁₄N₂O₄S

MW 222.26

InChIKey ILRYLPWNYFXEMH-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -7.28

logP 0.3341

PSA 151.94

MR 52.3124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.48513

PM7_Total_Energy_ev -2779.843

PM7_Electronic_Energy_ev -15073.46072

PM7_Dipole_Debye 1.30405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 244.79

PM7_COSMO_Volue_cubic_ang 257.28

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.695184693398992

OPENEYE_Name (2~{S})-2-amino-4-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid

SMILES C(=O)(C(CCSCC(C(=O)O)N)N)O

Canonical_SMILES N[C@H](C(=O)O)CCSC[C@@H](C(=O)O)N

InChI 1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13,14/E:(10,11)(12,13)/F:3,4,5,6,7,1,2,8,9,12,10,13,11,14/rA:28cCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5;s6;s7;d1;d2;s1;s2;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;4.3301,-2.5,0;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;4.6962,-3.866,0;1,0,0;5.3301,-2.5,0;-.5,.866,0;3.8301,-1.634,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;3.5801,-3.799,0;-1.799,-.616,0;-1.366,.134,0;5.1292,-3.616,0;4.6962,-4.366,0;-.25,1.299,0;4.0801,-1.201,0;

Duplicates ChEBI17482_p0;ChEBI17755_s0_p0;ChEBI165853_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p0.sdf

Formula	C₇H₁₄N₂O₄S
MW	222.26
InChIKey	ILRYLPWNYFXEMH-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-7.28
logP	0.3341
PSA	151.94
MR	52.3124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.48513
PM7_Total_Energy_ev	-2779.843
PM7_Electronic_Energy_ev	-15073.46072
PM7_Dipole_Debye	1.30405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	244.79
PM7_COSMO_Volue_cubic_ang	257.28
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.695184693398992
OPENEYE_Name	(2~{S})-2-amino-4-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid
SMILES	C(=O)(C(CCSCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCSC[C@@H](C(=O)O)N
InChI	1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13,14/E:(10,11)(12,13)/F:3,4,5,6,7,1,2,8,9,12,10,13,11,14/rA:28cCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5;s6;s7;d1;d2;s1;s2;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;4.3301,-2.5,0;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;4.6962,-3.866,0;1,0,0;5.3301,-2.5,0;-.5,.866,0;3.8301,-1.634,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;3.5801,-3.799,0;-1.799,-.616,0;-1.366,.134,0;5.1292,-3.616,0;4.6962,-4.366,0;-.25,1.299,0;4.0801,-1.201,0;
Duplicates	ChEBI17482_p0;ChEBI17755_s0_p0;ChEBI165853_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p0.sdf