CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16621_s0_p0_t0 (5774)

Formula C₃H₁₀N₃O₆PS

MW 247.16

InChIKey JOYGYOHHMWVUFM-QWTUIDTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.55

logP 0.0432

PSA 178

MR 47.252

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.31005

PM7_Total_Energy_ev -3188.30795

PM7_Electronic_Energy_ev -15940.26855

PM7_Dipole_Debye 3.44326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 233.46

PM7_COSMO_Volue_cubic_ang 235.39

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.746835991678225

OPENEYE_Name 2-[(~{N}-phosphonocarbamimidoyl)amino]ethanesulfonic acid

SMILES C(=N)(NCCS(=O)(=O)O)NP(=O)(O)O

Canonical_SMILES N=C(NP(=O)(O)O)NCCS(=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)/f/h4-8,10H

InChI_3D 1S/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)

AuxInfo 1/1/N:2,3,1,4,5,6,7,10,11,8,9,12,13,14/E:(7,8,9)(10,11,12)/F:2,3,1,4,5,6,10,11,7,12,8,9,13,14/E:(7,8)(11,12)/CRV:14.6/rA:24nCCCNNNOOOOOOPSHHHHHHHHHH/rB:;s2;w1;s1s2;s1;;;;;;;s6d7s10s11;s3d8d9s12;s2;s2;s3;s3;s4;s5;s6;s10;s11;s12;/rC:;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.866,2.2321,0;1.866,-2.9641,0;.134,-3.9641,0;.866,1.2321,0;.5,2.5981,0;1.5,-4.3301,0;0,1.7321,0;1,-3.4641,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,-.433,0;-1,-.866,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;2,-4.3301,0;

Duplicates ChEBI16621_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t0.sdf

Formula	C₃H₁₀N₃O₆PS
MW	247.16
InChIKey	JOYGYOHHMWVUFM-QWTUIDTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.55
logP	0.0432
PSA	178
MR	47.252
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.31005
PM7_Total_Energy_ev	-3188.30795
PM7_Electronic_Energy_ev	-15940.26855
PM7_Dipole_Debye	3.44326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	233.46
PM7_COSMO_Volue_cubic_ang	235.39
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.746835991678225
OPENEYE_Name	2-[(~{N}-phosphonocarbamimidoyl)amino]ethanesulfonic acid
SMILES	C(=N)(NCCS(=O)(=O)O)NP(=O)(O)O
Canonical_SMILES	N=C(NP(=O)(O)O)NCCS(=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)/f/h4-8,10H
InChI_3D	1S/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)
AuxInfo	1/1/N:2,3,1,4,5,6,7,10,11,8,9,12,13,14/E:(7,8,9)(10,11,12)/F:2,3,1,4,5,6,10,11,7,12,8,9,13,14/E:(7,8)(11,12)/CRV:14.6/rA:24nCCCNNNOOOOOOPSHHHHHHHHHH/rB:;s2;w1;s1s2;s1;;;;;;;s6d7s10s11;s3d8d9s12;s2;s2;s3;s3;s4;s5;s6;s10;s11;s12;/rC:;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.866,2.2321,0;1.866,-2.9641,0;.134,-3.9641,0;.866,1.2321,0;.5,2.5981,0;1.5,-4.3301,0;0,1.7321,0;1,-3.4641,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,-.433,0;-1,-.866,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;2,-4.3301,0;
Duplicates	ChEBI16621_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16621_s0_p0_t0.sdf