CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32989_s0_p0_t1 (10458)

Formula C₃H₈N₃O₅PS

MW 229.15

InChIKey ZGZSALVJNJADDS-OKLVTSSHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.74

logP 0.3762

PSA 185.75

MR 47.5282

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.84159

PM7_Total_Energy_ev -2864.71167

PM7_Electronic_Energy_ev -13674.30274

PM7_Dipole_Debye 6.74297

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.138

PM7_LUMO_Energy_ev 7.577

PM7_COSMO_Area_square_ang 215.89

PM7_COSMO_Volue_cubic_ang 217.12

PM7_Electron_Affinity_ev -7.577

PM7_Ionization_Energy_ev -0.138

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev 3.8575

PM7_Electronigativity_ev -3.8575

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 2.0003100215082674

OPENEYE_Name 2-[amino-(phosphonatoamino)methylene]ammonioethanesulfinate

SMILES C(=[NH+]CCS(=O)[O-])(N)NP(=O)([O-])[O-]

Canonical_SMILES O[S@](=O)CC/[NH]=C(/NP(=O)(O)O)N

InChI 1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2/fC3H8N3O5PS/h5-6H,4H2/q-2

InChI_3D 1S/C3H11N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h5H,1-2,4H2,(H,10,11)(H3,6,7,8,9)/b5-3+

AuxInfo 1/1/N:2,3,1,4,6,5,7,8,10,9,11,12,13/E:(7,8,9)(10,11)/F:m/E:m/rA:21cCCCNNN+O-O-O-OOPSHHHHHHHH/rB:;s2;s1;s1;w1s2;;;;;;s5s7s8d10;s3s9d11;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1.5,.866,0;2,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,1.866,0;-1.5,-.134,0;2,3.4641,0;-2.5,.866,0;3.5,2.5981,0;-1.5,.866,0;2.5,2.5981,0;1.933,.616,0;1.067,1.116,0;1.567,1.9821,0;2.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;1.25,-.433,0;

Duplicates ChEBI32989_s0_p0_t1;ChEBI32989_s0_p7_t0;ChEBI32989_s0_p7_t1;ChEBI58652_s0_t0;ChEBI58652_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t1.sdf

Formula	C₃H₈N₃O₅PS
MW	229.15
InChIKey	ZGZSALVJNJADDS-OKLVTSSHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.74
logP	0.3762
PSA	185.75
MR	47.5282
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.84159
PM7_Total_Energy_ev	-2864.71167
PM7_Electronic_Energy_ev	-13674.30274
PM7_Dipole_Debye	6.74297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.138
PM7_LUMO_Energy_ev	7.577
PM7_COSMO_Area_square_ang	215.89
PM7_COSMO_Volue_cubic_ang	217.12
PM7_Electron_Affinity_ev	-7.577
PM7_Ionization_Energy_ev	-0.138
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	3.8575
PM7_Electronigativity_ev	-3.8575
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	2.0003100215082674
OPENEYE_Name	2-[amino-(phosphonatoamino)methylene]ammonioethanesulfinate
SMILES	C(=[NH+]CCS(=O)[O-])(N)NP(=O)([O-])[O-]
Canonical_SMILES	O[S@](=O)CC/[NH]=C(/NP(=O)(O)O)N
InChI	1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2/fC3H8N3O5PS/h5-6H,4H2/q-2
InChI_3D	1S/C3H11N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h5H,1-2,4H2,(H,10,11)(H3,6,7,8,9)/b5-3+
AuxInfo	1/1/N:2,3,1,4,6,5,7,8,10,9,11,12,13/E:(7,8,9)(10,11)/F:m/E:m/rA:21cCCCNNN+O-O-O-OOPSHHHHHHHH/rB:;s2;s1;s1;w1s2;;;;;;s5s7s8d10;s3s9d11;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1.5,.866,0;2,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,1.866,0;-1.5,-.134,0;2,3.4641,0;-2.5,.866,0;3.5,2.5981,0;-1.5,.866,0;2.5,2.5981,0;1.933,.616,0;1.067,1.116,0;1.567,1.9821,0;2.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;1.25,-.433,0;
Duplicates	ChEBI32989_s0_p0_t1;ChEBI32989_s0_p7_t0;ChEBI32989_s0_p7_t1;ChEBI58652_s0_t0;ChEBI58652_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t1.sdf