CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15961_p7 (5304)

Formula C₄H₈NO₆P

MW 197.08

InChIKey FXDNYOANAXWZHG-JOHAKTMMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.37

logP -1.8191

PSA 141.51

MR 39.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.16097

PM7_Total_Energy_ev -2736.00775

PM7_Electronic_Energy_ev -12964.31597

PM7_Dipole_Debye 4.16592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.333

PM7_LUMO_Energy_ev 8.525

PM7_COSMO_Area_square_ang 181.34

PM7_COSMO_Volue_cubic_ang 189.3

PM7_Electron_Affinity_ev -8.525

PM7_Ionization_Energy_ev 1.333

PM7_Energy_Gap_ev 9.858

PM7_Global_Hardness_ev 4.929

PM7_Global_Softness_ev 0.2028809089064719

PM7_Chemical_Potential_ev 3.596

PM7_Electronigativity_ev -3.596

PM7_Back_Donation_Energy_ev -1.23225

PM7_Electrophilicity_ev 1.311748427672956

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

SMILES C(=O)(C(CCOP(=O)([O-])[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCOP(=O)(O)O)[NH3+]

InChI 1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/fC4H8NO6P/h5H/q-2

InChI_3D 1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:m/E:m/rA:20cCCCCN+OOO-O-O-OPHHHHHHHH/rB:;s2;s1s2;s4;d1;;s1;;;s3;d7s9s10s11;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI15961_p7;ChEBI21969_s0_p7;ChEBI57590

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p7.sdf

Formula	C₄H₈NO₆P
MW	197.08
InChIKey	FXDNYOANAXWZHG-JOHAKTMMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.37
logP	-1.8191
PSA	141.51
MR	39.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.16097
PM7_Total_Energy_ev	-2736.00775
PM7_Electronic_Energy_ev	-12964.31597
PM7_Dipole_Debye	4.16592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.333
PM7_LUMO_Energy_ev	8.525
PM7_COSMO_Area_square_ang	181.34
PM7_COSMO_Volue_cubic_ang	189.3
PM7_Electron_Affinity_ev	-8.525
PM7_Ionization_Energy_ev	1.333
PM7_Energy_Gap_ev	9.858
PM7_Global_Hardness_ev	4.929
PM7_Global_Softness_ev	0.2028809089064719
PM7_Chemical_Potential_ev	3.596
PM7_Electronigativity_ev	-3.596
PM7_Back_Donation_Energy_ev	-1.23225
PM7_Electrophilicity_ev	1.311748427672956
OPENEYE_Name	(2~{S})-2-azaniumyl-4-phosphonatooxy-butanoate
SMILES	C(=O)(C(CCOP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCOP(=O)(O)O)[NH3+]
InChI	1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/fC4H8NO6P/h5H/q-2
InChI_3D	1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:m/E:m/rA:20cCCCCN+OOO-O-O-OPHHHHHHHH/rB:;s2;s1s2;s4;d1;;s1;;;s3;d7s9s10s11;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI15961_p7;ChEBI21969_s0_p7;ChEBI57590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15961_p7.sdf