CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9330 (4229)

Formula H₃NO₃S

MW 97.09

InChIKey IIACRCGMVDHOTQ-WPBZOEIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP 0.529

PSA 88.77

MR 15.3572

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.19628

PM7_Total_Energy_ev -1289.48665

PM7_Electronic_Energy_ev -3907.63375

PM7_Dipole_Debye 3.81239

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.475

PM7_LUMO_Energy_ev 0.337

PM7_COSMO_Area_square_ang 102.87

PM7_COSMO_Volue_cubic_ang 87.06

PM7_Electron_Affinity_ev -0.337

PM7_Ionization_Energy_ev 11.475

PM7_Energy_Gap_ev 11.812

PM7_Global_Hardness_ev 5.906

PM7_Global_Softness_ev 0.16931933626820184

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -1.4765

PM7_Electrophilicity_ev 2.6256147138503216

OPENEYE_Name sulfamic acid

SMILES NS(=O)(=O)O

Canonical_SMILES NS(=O)(=O)O

InChI 1/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)/f/h2H,1H2

InChI_3D 1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,4,2,3,5/E:(3,4)/CRV:5.6/rA:8nNOOOSHHH/rB:;;;s1d2d3s4;s1;s1;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-.25,-.433,0;-.25,.433,0;2.25,.433,0;

Duplicates ChEBI9330

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9330.sdf

Formula	H₃NO₃S
MW	97.09
InChIKey	IIACRCGMVDHOTQ-WPBZOEIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	0.529
PSA	88.77
MR	15.3572
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.19628
PM7_Total_Energy_ev	-1289.48665
PM7_Electronic_Energy_ev	-3907.63375
PM7_Dipole_Debye	3.81239
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.475
PM7_LUMO_Energy_ev	0.337
PM7_COSMO_Area_square_ang	102.87
PM7_COSMO_Volue_cubic_ang	87.06
PM7_Electron_Affinity_ev	-0.337
PM7_Ionization_Energy_ev	11.475
PM7_Energy_Gap_ev	11.812
PM7_Global_Hardness_ev	5.906
PM7_Global_Softness_ev	0.16931933626820184
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-1.4765
PM7_Electrophilicity_ev	2.6256147138503216
OPENEYE_Name	sulfamic acid
SMILES	NS(=O)(=O)O
Canonical_SMILES	NS(=O)(=O)O
InChI	1/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)/f/h2H,1H2
InChI_3D	1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,4,2,3,5/E:(3,4)/CRV:5.6/rA:8nNOOOSHHH/rB:;;;s1d2d3s4;s1;s1;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-.25,-.433,0;-.25,.433,0;2.25,.433,0;
Duplicates	ChEBI9330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9330.sdf