CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184372_m1_s0_t0 (99104)

Formula HNO₇S₂

MW 191.13

InChIKey BDZOJZVHKGWOGK-IYNWKKTHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.58

logP -0.9723

PSA 150.17

MR 28.0688

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.12196

PM7_Total_Energy_ev -2618.3021

PM7_Electronic_Energy_ev -10781.43718

PM7_Dipole_Debye 2.49154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.92

PM7_LUMO_Energy_ev 8.286

PM7_COSMO_Area_square_ang 151.69

PM7_COSMO_Volue_cubic_ang 150.2

PM7_Electron_Affinity_ev -8.286

PM7_Ionization_Energy_ev 0.92

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev 3.683

PM7_Electronigativity_ev -3.683

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 1.4734400391049316

OPENEYE_Name BLAH

SMILES [NH+]([O-])(S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)[NH+](S(=O)(=O)O)O

InChI 1/H3NO7S2/c2-1(9(3,4)5)10(6,7)8/h1H,(H,3,4,5)(H,6,7,8)/p-2/fHNO7S2/q-2

InChI_3D 1S/H3NO7S2/c2-1(9(3,4)5)10(6,7)8/h2H,(H,3,4,5)(H,6,7,8)/p+1

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10/E:(3,4,5,6,7,8)(9,10)/gE:(1,2)/F:m/E:m/CRV:1+1,2-1,9.6,10.6/rA:11nN+O-O-O-OOOOSSH/rB:s1;;;;;;;s1s3d5d6;s1s4d7d8;s1;/rC:;1,0,0;0,-2,0;0,2,0;1,-1,0;-1,-1,0;-1,1,0;1,1,0;0,-1,0;0,1,0;-.5,0,0;

Duplicates ChEBI184372_m1_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184372_m1_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184372_m1_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184372_m1_s0_t0.sdf

Formula	HNO₇S₂
MW	191.13
InChIKey	BDZOJZVHKGWOGK-IYNWKKTHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.58
logP	-0.9723
PSA	150.17
MR	28.0688
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.12196
PM7_Total_Energy_ev	-2618.3021
PM7_Electronic_Energy_ev	-10781.43718
PM7_Dipole_Debye	2.49154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.92
PM7_LUMO_Energy_ev	8.286
PM7_COSMO_Area_square_ang	151.69
PM7_COSMO_Volue_cubic_ang	150.2
PM7_Electron_Affinity_ev	-8.286
PM7_Ionization_Energy_ev	0.92
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	3.683
PM7_Electronigativity_ev	-3.683
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	1.4734400391049316
OPENEYE_Name	BLAH
SMILES	[NH+]([O-])(S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)[NH+](S(=O)(=O)O)O
InChI	1/H3NO7S2/c2-1(9(3,4)5)10(6,7)8/h1H,(H,3,4,5)(H,6,7,8)/p-2/fHNO7S2/q-2
InChI_3D	1S/H3NO7S2/c2-1(9(3,4)5)10(6,7)8/h2H,(H,3,4,5)(H,6,7,8)/p+1
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10/E:(3,4,5,6,7,8)(9,10)/gE:(1,2)/F:m/E:m/CRV:1+1,2-1,9.6,10.6/rA:11nN+O-O-O-OOOOSSH/rB:s1;;;;;;;s1s3d5d6;s1s4d7d8;s1;/rC:;1,0,0;0,-2,0;0,2,0;1,-1,0;-1,-1,0;-1,1,0;1,1,0;0,-1,0;0,1,0;-.5,0,0;
Duplicates	ChEBI184372_m1_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184372_m1_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184372_m1_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184372_m1_s0_t0.sdf