CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30407_p0 (8885)

Formula C₄H₅NO₇P

MW 210.06

InChIKey IXZNKTPIYKDIGG-GGFGMSFYNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.6

logP -0.8754

PSA 156.96

MR 38.0933

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.35971

PM7_Total_Energy_ev -2988.39753

PM7_Electronic_Energy_ev -13105.99074

PM7_Dipole_Debye 7.89346

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.451

PM7_LUMO_Energy_ev 11.235

PM7_COSMO_Area_square_ang 205.59

PM7_COSMO_Volue_cubic_ang 204.33

PM7_Electron_Affinity_ev -11.235

PM7_Ionization_Energy_ev -2.451

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev 6.843

PM7_Electronigativity_ev -6.843

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 5.330902663934427

OPENEYE_Name (2~{S})-2-amino-4-oxo-4-phosphonatooxy-butanoate

SMILES C(=O)(C(CC(=O)OP(=O)([O-])[O-])N)[O-]

Canonical_SMILES O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N

InChI 1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/fC4H5NO7P/q-3

InChI_3D 1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

AuxInfo 1/1/N:3,4,2,1,5,10,6,9,7,8,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:18cCCCCNO-O-O-OOOOPHHHHH/rB:;s2;s1s3;s4;s1;;;d1;d2;;s2;s7s8d11s12;s3;s3;s4;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;3.8301,-2.366,0;2.4641,-2.7321,0;1,0,0;1.2321,-2.866,0;3.4641,-1,0;2.0981,-1.366,0;2.9641,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI30407_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30407_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30407_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30407_p0.sdf

Formula	C₄H₅NO₇P
MW	210.06
InChIKey	IXZNKTPIYKDIGG-GGFGMSFYNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.6
logP	-0.8754
PSA	156.96
MR	38.0933
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.35971
PM7_Total_Energy_ev	-2988.39753
PM7_Electronic_Energy_ev	-13105.99074
PM7_Dipole_Debye	7.89346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.451
PM7_LUMO_Energy_ev	11.235
PM7_COSMO_Area_square_ang	205.59
PM7_COSMO_Volue_cubic_ang	204.33
PM7_Electron_Affinity_ev	-11.235
PM7_Ionization_Energy_ev	-2.451
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	6.843
PM7_Electronigativity_ev	-6.843
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	5.330902663934427
OPENEYE_Name	(2~{S})-2-amino-4-oxo-4-phosphonatooxy-butanoate
SMILES	C(=O)(C(CC(=O)OP(=O)([O-])[O-])N)[O-]
Canonical_SMILES	O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N
InChI	1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/fC4H5NO7P/q-3
InChI_3D	1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,5,10,6,9,7,8,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:18cCCCCNO-O-O-OOOOPHHHHH/rB:;s2;s1s3;s4;s1;;;d1;d2;;s2;s7s8d11s12;s3;s3;s4;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;3.8301,-2.366,0;2.4641,-2.7321,0;1,0,0;1.2321,-2.866,0;3.4641,-1,0;2.0981,-1.366,0;2.9641,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI30407_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30407_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30407_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30407_p0.sdf