CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194553_p7 (107724)

Formula C₃H₆NO₅S₃

MW 232.26

InChIKey BHRJEKCSOZBMCQ-VQPVMDBQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.0535

PSA 178.29

MR 47.9897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.22326

PM7_Total_Energy_ev -2645.32696

PM7_Electronic_Energy_ev -12706.18104

PM7_Dipole_Debye 3.25151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.851

PM7_LUMO_Energy_ev 1.549

PM7_COSMO_Area_square_ang 200.48

PM7_COSMO_Volue_cubic_ang 216.91

PM7_Electron_Affinity_ev -1.549

PM7_Ionization_Energy_ev 5.851

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -2.151

PM7_Electronigativity_ev 2.151

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 0.6252433783783784

OPENEYE_Name (2~{R})-2-azaniumyl-3-(sulfonatodisulfanyl)propanoate

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

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

InChI 1/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO5S3/h4H/q-1

InChI_3D 1S/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11,12/E:(5,6)(7,8,9)/F:m/E:m/CRV:12.6/rA:18cCCCN+OOOO-O-SSSHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;s10;d6d7s9s11;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.4641,-1,0;2.4641,-2.7321,0;-.5,.866,0;3.8301,-2.366,0;1.2321,-1.866,0;2.0981,-1.366,0;2.9641,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI194553_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p7.sdf

Formula	C₃H₆NO₅S₃
MW	232.26
InChIKey	BHRJEKCSOZBMCQ-VQPVMDBQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.0535
PSA	178.29
MR	47.9897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.22326
PM7_Total_Energy_ev	-2645.32696
PM7_Electronic_Energy_ev	-12706.18104
PM7_Dipole_Debye	3.25151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.851
PM7_LUMO_Energy_ev	1.549
PM7_COSMO_Area_square_ang	200.48
PM7_COSMO_Volue_cubic_ang	216.91
PM7_Electron_Affinity_ev	-1.549
PM7_Ionization_Energy_ev	5.851
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-2.151
PM7_Electronigativity_ev	2.151
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	0.6252433783783784
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(sulfonatodisulfanyl)propanoate
SMILES	C(=O)(C(CSSS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CSSS(=O)(=O)O)[NH3+]
InChI	1/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO5S3/h4H/q-1
InChI_3D	1S/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11,12/E:(5,6)(7,8,9)/F:m/E:m/CRV:12.6/rA:18cCCCN+OOOO-O-SSSHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;s10;d6d7s9s11;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.4641,-1,0;2.4641,-2.7321,0;-.5,.866,0;3.8301,-2.366,0;1.2321,-1.866,0;2.0981,-1.366,0;2.9641,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI194553_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p7.sdf