CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17482_p7 (6411)

Formula C₇H₁₄N₂O₄S

MW 222.26

InChIKey ILRYLPWNYFXEMH-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.86

logP -2.5001

PSA 155.18

MR 54.8278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.96264

PM7_Total_Energy_ev -2778.01706

PM7_Electronic_Energy_ev -15713.70028

PM7_Dipole_Debye 11.45018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 228.78

PM7_COSMO_Volue_cubic_ang 251.44

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.274265279623143

OPENEYE_Name (2~{S})-2-azaniumyl-4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-butanoate

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

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

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/h8-9H

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)/p+2/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:m/E:m/rA:28cCCCCCCCN+N+OOO-O-SHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5;s6;s7;d1;d2;s1;s2;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-5.3301,.7679,0;-1.366,-.366,0;-2.2321,.134,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;-5.6962,2.134,0;1,0,0;-4.8301,-.0981,0;-.5,.866,0;-6.3301,.7679,0;-3.0981,.634,0;-1.616,-.799,0;-1.116,.067,0;-1.9821,.567,0;-2.4821,-.299,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-4.5801,2.067,0;.116,-1.799,0;.616,-.933,0;-5.4462,2.567,0;-5.9462,1.701,0;.799,-1.616,0;-6.1292,2.384,0;

Duplicates ChEBI17482_p7;ChEBI17755_s0_p7;ChEBI58161;ChEBI165853_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p7.sdf

Formula	C₇H₁₄N₂O₄S
MW	222.26
InChIKey	ILRYLPWNYFXEMH-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.86
logP	-2.5001
PSA	155.18
MR	54.8278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.96264
PM7_Total_Energy_ev	-2778.01706
PM7_Electronic_Energy_ev	-15713.70028
PM7_Dipole_Debye	11.45018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	228.78
PM7_COSMO_Volue_cubic_ang	251.44
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.274265279623143
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-butanoate
SMILES	C(=O)(C(CCSCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCSC[C@@H](C(=O)O)[NH3+]
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/h8-9H
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)/p+2/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:m/E:m/rA:28cCCCCCCCN+N+OOO-O-SHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5;s6;s7;d1;d2;s1;s2;s4s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-5.3301,.7679,0;-1.366,-.366,0;-2.2321,.134,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;-5.6962,2.134,0;1,0,0;-4.8301,-.0981,0;-.5,.866,0;-6.3301,.7679,0;-3.0981,.634,0;-1.616,-.799,0;-1.116,.067,0;-1.9821,.567,0;-2.4821,-.299,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-4.5801,2.067,0;.116,-1.799,0;.616,-.933,0;-5.4462,2.567,0;-5.9462,1.701,0;.799,-1.616,0;-6.1292,2.384,0;
Duplicates	ChEBI17482_p7;ChEBI17755_s0_p7;ChEBI58161;ChEBI165853_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17482_p7.sdf