CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194544 (107718)

Formula C₃H₇NO₅S₂

MW 201.21

InChIKey TZHBAZVSQWVUOB-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP 0.2335

PSA 150.88

MR 39.5733

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.23634

PM7_Total_Energy_ev -2479.62278

PM7_Electronic_Energy_ev -11791.21125

PM7_Dipole_Debye 4.53379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 187.21

PM7_COSMO_Volue_cubic_ang 196.79

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 3.114049976426214

OPENEYE_Name (2~{R})-3-sulfanyl-2-(sulfoamino)propanoic acid

SMILES C(=O)(C(CS)NS(=O)(=O)O)O

Canonical_SMILES SC[C@@H](C(=O)O)NS(=O)(=O)O

InChI 1/C3H7NO5S2/c5-3(6)2(1-10)4-11(7,8)9/h2,4,10H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H7NO5S2/c5-3(6)2(1-10)4-11(7,8)9/h2,4,10H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:18cCCCNOOOOOSSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;s4d6d7s9;s2;s2;s3;s4;s8;s9;s10;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-1.7321,-1.7321,0;-2.7321,0,0;-.5,.866,0;-3.0981,-1.366,0;1.2321,-1.866,0;-2.2321,-.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;-3.0981,-1.866,0;1.6651,-1.616,0;

Duplicates ChEBI194544

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194544.sdf

Formula	C₃H₇NO₅S₂
MW	201.21
InChIKey	TZHBAZVSQWVUOB-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	0.2335
PSA	150.88
MR	39.5733
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.23634
PM7_Total_Energy_ev	-2479.62278
PM7_Electronic_Energy_ev	-11791.21125
PM7_Dipole_Debye	4.53379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	187.21
PM7_COSMO_Volue_cubic_ang	196.79
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	3.114049976426214
OPENEYE_Name	(2~{R})-3-sulfanyl-2-(sulfoamino)propanoic acid
SMILES	C(=O)(C(CS)NS(=O)(=O)O)O
Canonical_SMILES	SC[C@@H](C(=O)O)NS(=O)(=O)O
InChI	1/C3H7NO5S2/c5-3(6)2(1-10)4-11(7,8)9/h2,4,10H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H7NO5S2/c5-3(6)2(1-10)4-11(7,8)9/h2,4,10H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:18cCCCNOOOOOSSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;s4d6d7s9;s2;s2;s3;s4;s8;s9;s10;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-1.7321,-1.7321,0;-2.7321,0,0;-.5,.866,0;-3.0981,-1.366,0;1.2321,-1.866,0;-2.2321,-.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;-3.0981,-1.866,0;1.6651,-1.616,0;
Duplicates	ChEBI194544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194544.sdf