CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29368 (8649)

Formula H₄N₂O₂S

MW 96.1

InChIKey NVBFHJWHLNUMCV-YNMQEEQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 0.63

PSA 94.56

MR 16.4928

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.96406

PM7_Total_Energy_ev -1193.44046

PM7_Electronic_Energy_ev -3810.68341

PM7_Dipole_Debye 2.51109

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev 0.768

PM7_COSMO_Area_square_ang 106.17

PM7_COSMO_Volue_cubic_ang 91.16

PM7_Electron_Affinity_ev -0.768

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 11.661

PM7_Global_Hardness_ev 5.8305

PM7_Global_Softness_ev 0.17151187719749592

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.457625

PM7_Electrophilicity_ev 2.197830910728068

OPENEYE_Name sulfamide

SMILES NS(=O)(=O)N

Canonical_SMILES NS(=O)(=O)N

InChI 1/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)/f/h1-2H2

InChI_3D 1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/CRV:5.6/rA:9nNNOOSHHHH/rB:;;;s1s2d3d4;s1;s1;s2;s2;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;-.25,-.433,0;-.25,.433,0;2.25,.433,0;2.25,-.433,0;

Duplicates ChEBI29368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29368.sdf

Formula	H₄N₂O₂S
MW	96.1
InChIKey	NVBFHJWHLNUMCV-YNMQEEQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	0.63
PSA	94.56
MR	16.4928
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.96406
PM7_Total_Energy_ev	-1193.44046
PM7_Electronic_Energy_ev	-3810.68341
PM7_Dipole_Debye	2.51109
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	0.768
PM7_COSMO_Area_square_ang	106.17
PM7_COSMO_Volue_cubic_ang	91.16
PM7_Electron_Affinity_ev	-0.768
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	11.661
PM7_Global_Hardness_ev	5.8305
PM7_Global_Softness_ev	0.17151187719749592
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.457625
PM7_Electrophilicity_ev	2.197830910728068
OPENEYE_Name	sulfamide
SMILES	NS(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)N
InChI	1/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)/f/h1-2H2
InChI_3D	1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/CRV:5.6/rA:9nNNOOSHHHH/rB:;;;s1s2d3d4;s1;s1;s2;s2;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;-.25,-.433,0;-.25,.433,0;2.25,.433,0;2.25,-.433,0;
Duplicates	ChEBI29368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29368.sdf