CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16621_s0_p0_t1 (5775)

Formula C₃H₈N₃O₆PS

MW 245.15

InChIKey JOYGYOHHMWVUFM-KMSUXUJWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.23

logP 0.2574

PSA 191.99

MR 48.2147

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.40872

PM7_Total_Energy_ev -3161.86627

PM7_Electronic_Energy_ev -15585.32886

PM7_Dipole_Debye 8.07832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.934

PM7_LUMO_Energy_ev 7.329

PM7_COSMO_Area_square_ang 223.04

PM7_COSMO_Volue_cubic_ang 226.08

PM7_Electron_Affinity_ev -7.329

PM7_Ionization_Energy_ev 1.934

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev 2.6975

PM7_Electronigativity_ev -2.6975

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 0.785545314692864

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

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

Canonical_SMILES N/C(=[NH]CCS(=O)(=O)O)/NP(=O)(O)O

InChI 1/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2/fC3H8N3O6PS/h5-6H,4H2/q-2

InChI_3D 1S/C3H11N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h5H,1-2,4H2,(H,10,11,12)(H3,6,7,8,9)/b5-3+

AuxInfo 1/1/N:2,3,1,4,6,5,7,8,10,9,11,12,13,14/E:(7,8,9)(10,11,12)/F:m/E:m/CRV:14.6/rA:22nCCCNNN+O-O-O-OOOPSHHHHHHHH/rB:;s2;s1;s1;w1s2;;;;;;;s5s7s8d10;s3s9d11d12;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;3,3.4641,0;-2.5,.866,0;1.634,3.0981,0;3.366,2.0981,0;-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 ChEBI16621_s0_p0_t1;ChEBI16621_s0_p7_t0;ChEBI16621_s0_p7_t1;ChEBI57838_t0;ChEBI57838_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t1.sdf

Formula	C₃H₈N₃O₆PS
MW	245.15
InChIKey	JOYGYOHHMWVUFM-KMSUXUJWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.23
logP	0.2574
PSA	191.99
MR	48.2147
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.40872
PM7_Total_Energy_ev	-3161.86627
PM7_Electronic_Energy_ev	-15585.32886
PM7_Dipole_Debye	8.07832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.934
PM7_LUMO_Energy_ev	7.329
PM7_COSMO_Area_square_ang	223.04
PM7_COSMO_Volue_cubic_ang	226.08
PM7_Electron_Affinity_ev	-7.329
PM7_Ionization_Energy_ev	1.934
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	2.6975
PM7_Electronigativity_ev	-2.6975
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	0.785545314692864
OPENEYE_Name	2-[amino-(phosphonatoamino)methylene]ammonioethanesulfonate
SMILES	C(=[NH+]CCS(=O)(=O)[O-])(N)NP(=O)([O-])[O-]
Canonical_SMILES	N/C(=[NH]CCS(=O)(=O)O)/NP(=O)(O)O
InChI	1/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2/fC3H8N3O6PS/h5-6H,4H2/q-2
InChI_3D	1S/C3H11N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h5H,1-2,4H2,(H,10,11,12)(H3,6,7,8,9)/b5-3+
AuxInfo	1/1/N:2,3,1,4,6,5,7,8,10,9,11,12,13,14/E:(7,8,9)(10,11,12)/F:m/E:m/CRV:14.6/rA:22nCCCNNN+O-O-O-OOOPSHHHHHHHH/rB:;s2;s1;s1;w1s2;;;;;;;s5s7s8d10;s3s9d11d12;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;3,3.4641,0;-2.5,.866,0;1.634,3.0981,0;3.366,2.0981,0;-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	ChEBI16621_s0_p0_t1;ChEBI16621_s0_p7_t0;ChEBI16621_s0_p7_t1;ChEBI57838_t0;ChEBI57838_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t1.sdf