CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194392_s0_p0 (107640)

Formula C₃H₈N₂O₄S

MW 168.17

InChIKey WDOCIKSRUBWQFT-WQDBGGICNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.1

logP 0.1682

PSA 131.86

MR 32.6856

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.24493

PM7_Total_Energy_ev -2207.08992

PM7_Electronic_Energy_ev -10221.3377

PM7_Dipole_Debye 1.66192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.607

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 169.93

PM7_COSMO_Volue_cubic_ang 172.99

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 10.607

PM7_Energy_Gap_ev 10.843

PM7_Global_Hardness_ev 5.4215

PM7_Global_Softness_ev 0.18445079774970027

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.355375

PM7_Electrophilicity_ev 2.4798865858157337

OPENEYE_Name (2~{S})-2-amino-3-sulfamoyl-propanoic acid

SMILES C(=O)(C(CS(=O)(=O)N)N)O

Canonical_SMILES OC(=O)[C@@H](CS(=O)(=O)N)N

InChI 1/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/f/h6H,5H2

InChI_3D 1S/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6,9,7,8,10/E:(6,7)(8,9)/F:2,3,1,4,5,9,6,7,8,10/E:(8,9)/CRV:10.6/rA:18cCCCNNOOOOSHHHHHHHH/rB:;s1s2;s3;;d1;;;s1;s2s5d7d8;s2;s2;s3;s4;s4;s5;s5;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;-2,-3.4641,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;

Duplicates ChEBI194392_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p0.sdf

Formula	C₃H₈N₂O₄S
MW	168.17
InChIKey	WDOCIKSRUBWQFT-WQDBGGICNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.1
logP	0.1682
PSA	131.86
MR	32.6856
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.24493
PM7_Total_Energy_ev	-2207.08992
PM7_Electronic_Energy_ev	-10221.3377
PM7_Dipole_Debye	1.66192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.607
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	169.93
PM7_COSMO_Volue_cubic_ang	172.99
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	10.607
PM7_Energy_Gap_ev	10.843
PM7_Global_Hardness_ev	5.4215
PM7_Global_Softness_ev	0.18445079774970027
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.355375
PM7_Electrophilicity_ev	2.4798865858157337
OPENEYE_Name	(2~{S})-2-amino-3-sulfamoyl-propanoic acid
SMILES	C(=O)(C(CS(=O)(=O)N)N)O
Canonical_SMILES	OC(=O)[C@@H](CS(=O)(=O)N)N
InChI	1/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/f/h6H,5H2
InChI_3D	1S/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6,9,7,8,10/E:(6,7)(8,9)/F:2,3,1,4,5,9,6,7,8,10/E:(8,9)/CRV:10.6/rA:18cCCCNNOOOOSHHHHHHHH/rB:;s1s2;s3;;d1;;;s1;s2s5d7d8;s2;s2;s3;s4;s4;s5;s5;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;-2,-3.4641,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;
Duplicates	ChEBI194392_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p0.sdf