CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27694_p0 (7764)

Formula C₇H₁₄N₂O₆S

MW 254.26

InChIKey WGXUDTHMEITUBO-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.74

logP 0.3545

PSA 155.17

MR 53.7797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.46985

PM7_Total_Energy_ev -3371.00838

PM7_Electronic_Energy_ev -19075.70409

PM7_Dipole_Debye 1.6666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev 0.251

PM7_COSMO_Area_square_ang 261.88

PM7_COSMO_Volue_cubic_ang 277.62

PM7_Electron_Affinity_ev -0.251

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 10.519

PM7_Global_Hardness_ev 5.2595

PM7_Global_Softness_ev 0.19013214183857782

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.314875

PM7_Electrophilicity_ev 2.3847392575339863

OPENEYE_Name (2~{S})-2-amino-5-oxo-5-(2-sulfoethylamino)pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NCCS(=O)(=O)O

Canonical_SMILES O=C(CC[C@@H](C(=O)O)N)NCCS(=O)(=O)O

InChI 1/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/f/h9,11,13H

InChI_3D 1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

AuxInfo 1/1/N:4,3,5,6,7,1,2,8,9,10,11,14,12,13,15,16/E:(11,12)(13,14,15)/F:4,3,5,6,7,1,2,8,9,10,14,11,15,12,13,16/E:(14,15)/CRV:16.6/rA:30cCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;;;s2;;s6d12d13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s14;s15;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;.134,3.9641,0;1.866,2.9641,0;.2321,-2.5981,0;1.5,4.3301,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;1.25,4.7631,0;

Duplicates ChEBI27694_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p0.sdf

Formula	C₇H₁₄N₂O₆S
MW	254.26
InChIKey	WGXUDTHMEITUBO-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.74
logP	0.3545
PSA	155.17
MR	53.7797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.46985
PM7_Total_Energy_ev	-3371.00838
PM7_Electronic_Energy_ev	-19075.70409
PM7_Dipole_Debye	1.6666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	0.251
PM7_COSMO_Area_square_ang	261.88
PM7_COSMO_Volue_cubic_ang	277.62
PM7_Electron_Affinity_ev	-0.251
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	10.519
PM7_Global_Hardness_ev	5.2595
PM7_Global_Softness_ev	0.19013214183857782
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.314875
PM7_Electrophilicity_ev	2.3847392575339863
OPENEYE_Name	(2~{S})-2-amino-5-oxo-5-(2-sulfoethylamino)pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NCCS(=O)(=O)O
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)N)NCCS(=O)(=O)O
InChI	1/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/f/h9,11,13H
InChI_3D	1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
AuxInfo	1/1/N:4,3,5,6,7,1,2,8,9,10,11,14,12,13,15,16/E:(11,12)(13,14,15)/F:4,3,5,6,7,1,2,8,9,10,14,11,15,12,13,16/E:(14,15)/CRV:16.6/rA:30cCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;;;s2;;s6d12d13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s14;s15;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;.134,3.9641,0;1.866,2.9641,0;.2321,-2.5981,0;1.5,4.3301,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI27694_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p0.sdf