CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27694_p7 (7765)

Formula C₇H₁₃N₂O₆S

MW 253.25

InChIKey WGXUDTHMEITUBO-HIBNIMPCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.69

logP -1.0626

PSA 156.79

MR 55.0374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.22274

PM7_Total_Energy_ev -3359.83758

PM7_Electronic_Energy_ev -20011.78671

PM7_Dipole_Debye 4.48532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.506

PM7_LUMO_Energy_ev 3.746

PM7_COSMO_Area_square_ang 238.15

PM7_COSMO_Volue_cubic_ang 268.62

PM7_Electron_Affinity_ev -3.746

PM7_Ionization_Energy_ev 6.506

PM7_Energy_Gap_ev 10.252

PM7_Global_Hardness_ev 5.126

PM7_Global_Softness_ev 0.19508388607101054

PM7_Chemical_Potential_ev -1.38

PM7_Electronigativity_ev 1.38

PM7_Back_Donation_Energy_ev -1.2815

PM7_Electrophilicity_ev 0.18575887631681623

OPENEYE_Name (2~{S})-2-azaniumyl-5-oxo-5-(2-sulfonatoethylamino)pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NCCS(=O)(=O)[O-]

Canonical_SMILES O=C(CC[C@@H](C(=O)O)[NH3+])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)/p-1/fC7H13N2O6S/h8-9H/q-1

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)/p+1/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:m/E:m/CRV:16.6/rA:29cCCCCCCCN+NOOOOO-O-SHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;;;s2;;s6d12d13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/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;.2321,-2.5981,0;.134,3.9641,0;1.866,2.9641,0;-.634,-4.0981,0;1.5,4.3301,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI27694_p7;ChEBI140299

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p7.sdf

Formula	C₇H₁₃N₂O₆S
MW	253.25
InChIKey	WGXUDTHMEITUBO-HIBNIMPCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.69
logP	-1.0626
PSA	156.79
MR	55.0374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.22274
PM7_Total_Energy_ev	-3359.83758
PM7_Electronic_Energy_ev	-20011.78671
PM7_Dipole_Debye	4.48532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.506
PM7_LUMO_Energy_ev	3.746
PM7_COSMO_Area_square_ang	238.15
PM7_COSMO_Volue_cubic_ang	268.62
PM7_Electron_Affinity_ev	-3.746
PM7_Ionization_Energy_ev	6.506
PM7_Energy_Gap_ev	10.252
PM7_Global_Hardness_ev	5.126
PM7_Global_Softness_ev	0.19508388607101054
PM7_Chemical_Potential_ev	-1.38
PM7_Electronigativity_ev	1.38
PM7_Back_Donation_Energy_ev	-1.2815
PM7_Electrophilicity_ev	0.18575887631681623
OPENEYE_Name	(2~{S})-2-azaniumyl-5-oxo-5-(2-sulfonatoethylamino)pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCS(=O)(=O)[O-]
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)[NH3+])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)/p-1/fC7H13N2O6S/h8-9H/q-1
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)/p+1/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:m/E:m/CRV:16.6/rA:29cCCCCCCCN+NOOOOO-O-SHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;;;s2;;s6d12d13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/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;.2321,-2.5981,0;.134,3.9641,0;1.866,2.9641,0;-.634,-4.0981,0;1.5,4.3301,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI27694_p7;ChEBI140299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27694_p7.sdf