CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193094_s0 (106524)

Formula C₆H₁₀NO₇S₂

MW 272.27

InChIKey KVEZUAJDEUAOFN-FGWWJVHLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.28

logP -1.1635

PSA 190.29

MR 56.5915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.70581

PM7_Total_Energy_ev -3482.13269

PM7_Electronic_Energy_ev -19868.58267

PM7_Dipole_Debye 7.52495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.561

PM7_LUMO_Energy_ev 1.756

PM7_COSMO_Area_square_ang 238.86

PM7_COSMO_Volue_cubic_ang 265.62

PM7_Electron_Affinity_ev -1.756

PM7_Ionization_Energy_ev 6.561

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -2.4025

PM7_Electronigativity_ev 2.4025

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 0.6940009919442106

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(1~{R})-1-carboxy-2-sulfonato-ethyl]sulfanyl-propanoate

SMILES C(=O)(C(CSC(C(=O)O)CS(=O)(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CS(=O)(=O)O)SC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H11NO7S2/c7-3(5(8)9)1-15-4(6(10)11)2-16(12,13)14/h3-4H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/p-1/fC6H10NO7S2/h7,10H/q-1

InChI_3D 1S/C6H11NO7S2/c7-3(5(8)9)1-15-4(6(10)11)2-16(12,13)14/h3-4H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/p+1/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,11,14,9,12,13,15,16/E:(8,9)(10,11)(12,13,14)/F:3,4,5,6,1,2,7,8,10,14,11,9,12,13,15,16/E:(8,9)(12,13,14)/CRV:16.6/rA:26cCCCCCCN+O-O-OOOOOSSHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s1;;d1;d2;;;s2;s3s6;s4s9d12d13;s3;s3;s4;s4;s5;s6;s7;s7;s7;s14;/rC:;1.5981,-3.2321,0;.366,-1.366,0;2.5981,-1.5,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,.866,0;3.5981,.232,0;1,0,0;.5981,-3.2321,0;2.2321,-.134,0;3.9641,-1.134,0;2.0981,-4.0981,0;1.2321,-1.866,0;3.0981,-.634,0;.616,-.933,0;.116,-1.799,0;2.1651,-1.25,0;3.0311,-1.75,0;-.75,-1.299,0;2.5311,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1.8481,-4.5311,0;

Duplicates ChEBI193094_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193094_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193094_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193094_s0.sdf

Formula	C₆H₁₀NO₇S₂
MW	272.27
InChIKey	KVEZUAJDEUAOFN-FGWWJVHLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.28
logP	-1.1635
PSA	190.29
MR	56.5915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.70581
PM7_Total_Energy_ev	-3482.13269
PM7_Electronic_Energy_ev	-19868.58267
PM7_Dipole_Debye	7.52495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.561
PM7_LUMO_Energy_ev	1.756
PM7_COSMO_Area_square_ang	238.86
PM7_COSMO_Volue_cubic_ang	265.62
PM7_Electron_Affinity_ev	-1.756
PM7_Ionization_Energy_ev	6.561
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-2.4025
PM7_Electronigativity_ev	2.4025
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	0.6940009919442106
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(1~{R})-1-carboxy-2-sulfonato-ethyl]sulfanyl-propanoate
SMILES	C(=O)(C(CSC(C(=O)O)CS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CS(=O)(=O)O)SC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H11NO7S2/c7-3(5(8)9)1-15-4(6(10)11)2-16(12,13)14/h3-4H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/p-1/fC6H10NO7S2/h7,10H/q-1
InChI_3D	1S/C6H11NO7S2/c7-3(5(8)9)1-15-4(6(10)11)2-16(12,13)14/h3-4H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/p+1/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,11,14,9,12,13,15,16/E:(8,9)(10,11)(12,13,14)/F:3,4,5,6,1,2,7,8,10,14,11,9,12,13,15,16/E:(8,9)(12,13,14)/CRV:16.6/rA:26cCCCCCCN+O-O-OOOOOSSHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s1;;d1;d2;;;s2;s3s6;s4s9d12d13;s3;s3;s4;s4;s5;s6;s7;s7;s7;s14;/rC:;1.5981,-3.2321,0;.366,-1.366,0;2.5981,-1.5,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,.866,0;3.5981,.232,0;1,0,0;.5981,-3.2321,0;2.2321,-.134,0;3.9641,-1.134,0;2.0981,-4.0981,0;1.2321,-1.866,0;3.0981,-.634,0;.616,-.933,0;.116,-1.799,0;2.1651,-1.25,0;3.0311,-1.75,0;-.75,-1.299,0;2.5311,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1.8481,-4.5311,0;
Duplicates	ChEBI193094_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193094_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193094_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193094_s0.sdf