CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194392_s0_p7 (107641)

Formula C₃H₈N₂O₄S

MW 168.17

InChIKey WDOCIKSRUBWQFT-RERMXVSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -1.2489

PSA 133.48

MR 33.9433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.55215

PM7_Total_Energy_ev -2205.80931

PM7_Electronic_Energy_ev -10192.55754

PM7_Dipole_Debye 12.47928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 168.98

PM7_COSMO_Volue_cubic_ang 170.19

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.599

PM7_Global_Hardness_ev 4.7995

PM7_Global_Softness_ev 0.20835503698301908

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.199875

PM7_Electrophilicity_ev 2.397750416710074

OPENEYE_Name (2~{S})-2-azaniumyl-3-sulfamoyl-propanoate

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

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

InChI 1/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/f/h4H,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)/p+1/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6,9,7,8,10/E:(6,7)(8,9)/F:m/E:m/CRV:10.6/rA:18cCCCN+NOOOO-SHHHHHHHH/rB:;s1s2;s3;;d1;;;s1;s2s5d7d8;s2;s2;s3;s4;s4;s5;s5;s4;/rC:;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;-3.0981,.634,0;1,0,0;-1.7321,1,0;-2.7321,-.7321,0;-.5,.866,0;-2.2321,.134,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-3.0981,1.134,0;-3.5311,.384,0;.799,-1.616,0;

Duplicates ChEBI194392_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p7.sdf

Formula	C₃H₈N₂O₄S
MW	168.17
InChIKey	WDOCIKSRUBWQFT-RERMXVSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-1.2489
PSA	133.48
MR	33.9433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.55215
PM7_Total_Energy_ev	-2205.80931
PM7_Electronic_Energy_ev	-10192.55754
PM7_Dipole_Debye	12.47928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	168.98
PM7_COSMO_Volue_cubic_ang	170.19
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.599
PM7_Global_Hardness_ev	4.7995
PM7_Global_Softness_ev	0.20835503698301908
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.199875
PM7_Electrophilicity_ev	2.397750416710074
OPENEYE_Name	(2~{S})-2-azaniumyl-3-sulfamoyl-propanoate
SMILES	C(=O)(C(CS(=O)(=O)N)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H](CS(=O)(=O)N)[NH3+]
InChI	1/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/f/h4H,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)/p+1/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6,9,7,8,10/E:(6,7)(8,9)/F:m/E:m/CRV:10.6/rA:18cCCCN+NOOOO-SHHHHHHHH/rB:;s1s2;s3;;d1;;;s1;s2s5d7d8;s2;s2;s3;s4;s4;s5;s5;s4;/rC:;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;-3.0981,.634,0;1,0,0;-1.7321,1,0;-2.7321,-.7321,0;-.5,.866,0;-2.2321,.134,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-3.0981,1.134,0;-3.5311,.384,0;.799,-1.616,0;
Duplicates	ChEBI194392_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194392_s0_p7.sdf