CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16034_s0_p0_t1 (5355)

Formula C₃H₆N₃O₅P

MW 195.07

InChIKey UUZLOPBEONRDRY-HBOCXUNLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

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 -5.91

logP -0.6266

PSA 166.54

MR 39.4507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.00019

PM7_Total_Energy_ev -2662.35407

PM7_Electronic_Energy_ev -12015.98325

PM7_Dipole_Debye 3.75551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.246

PM7_LUMO_Energy_ev 8.274

PM7_COSMO_Area_square_ang 184.94

PM7_COSMO_Volue_cubic_ang 180.68

PM7_Electron_Affinity_ev -8.274

PM7_Ionization_Energy_ev 1.246

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev 3.514

PM7_Electronigativity_ev -3.514

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 1.297079411764706

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

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

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

InChI 1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2/fC3H6N3O5P/h5-6H,4H2/q-2

InChI_3D 1S/C3H9N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h5H,1,4H2,(H,7,8)(H3,6,9,10,11)/b5-3+

AuxInfo 1/1/N:3,1,2,4,6,5,7,10,8,9,11,12/E:(7,8)(9,10,11)/F:m/E:m/rA:18nCCCNNN+O-O-O-OOPHHHHHH/rB:;s1;s2;s2;w2s3;s1;;;d1;;s5s8s9d11;s3;s3;s4;s4;s5;s6;/rC:;-2,-1.7321,0;-.5,-.866,0;-2.5,-2.5981,0;-2.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-3.5,.134,0;-3.5,-1.866,0;1,0,0;-4.5,-.866,0;-3.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.0311,0;-3,-2.5981,0;-2.25,-.433,0;-.75,-2.1651,0;

Duplicates ChEBI16034_s0_p0_t1;ChEBI16034_s0_p7_t0;ChEBI16034_s0_p7_t1;ChEBI57612_t0;ChEBI57612_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t1.sdf

Formula	C₃H₆N₃O₅P
MW	195.07
InChIKey	UUZLOPBEONRDRY-HBOCXUNLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
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	-5.91
logP	-0.6266
PSA	166.54
MR	39.4507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.00019
PM7_Total_Energy_ev	-2662.35407
PM7_Electronic_Energy_ev	-12015.98325
PM7_Dipole_Debye	3.75551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.246
PM7_LUMO_Energy_ev	8.274
PM7_COSMO_Area_square_ang	184.94
PM7_COSMO_Volue_cubic_ang	180.68
PM7_Electron_Affinity_ev	-8.274
PM7_Ionization_Energy_ev	1.246
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	3.514
PM7_Electronigativity_ev	-3.514
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	1.297079411764706
OPENEYE_Name	2-[amino-(phosphonatoamino)methylene]ammonioacetate
SMILES	C(=O)(C[NH+]=C(N)NP(=O)([O-])[O-])[O-]
Canonical_SMILES	OC(=O)C/[NH]=C(/NP(=O)(O)O)N
InChI	1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2/fC3H6N3O5P/h5-6H,4H2/q-2
InChI_3D	1S/C3H9N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h5H,1,4H2,(H,7,8)(H3,6,9,10,11)/b5-3+
AuxInfo	1/1/N:3,1,2,4,6,5,7,10,8,9,11,12/E:(7,8)(9,10,11)/F:m/E:m/rA:18nCCCNNN+O-O-O-OOPHHHHHH/rB:;s1;s2;s2;w2s3;s1;;;d1;;s5s8s9d11;s3;s3;s4;s4;s5;s6;/rC:;-2,-1.7321,0;-.5,-.866,0;-2.5,-2.5981,0;-2.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-3.5,.134,0;-3.5,-1.866,0;1,0,0;-4.5,-.866,0;-3.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.0311,0;-3,-2.5981,0;-2.25,-.433,0;-.75,-2.1651,0;
Duplicates	ChEBI16034_s0_p0_t1;ChEBI16034_s0_p7_t0;ChEBI16034_s0_p7_t1;ChEBI57612_t0;ChEBI57612_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t1.sdf