CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17798_p7 (6637)

Formula C₅H₈NO₇P

MW 225.09

InChIKey PJRXVIJAERNUIP-WWGTZIRHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.45

logP -1.9024

PSA 158.58

MR 44.158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.2671

PM7_Total_Energy_ev -3155.6805

PM7_Electronic_Energy_ev -15946.09462

PM7_Dipole_Debye 4.01416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.052

PM7_LUMO_Energy_ev 7.162

PM7_COSMO_Area_square_ang 202.15

PM7_COSMO_Volue_cubic_ang 213.44

PM7_Electron_Affinity_ev -7.162

PM7_Ionization_Energy_ev 2.052

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev 2.555

PM7_Electronigativity_ev -2.555

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 0.7084897981332755

OPENEYE_Name (2~{S})-2-azaniumyl-5-oxo-5-phosphonatooxy-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]

Canonical_SMILES O=C(OP(=O)(O)O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/fC5H8NO7P/h6H/q-2

InChI_3D 1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,10,9,11,12,13,14/E:(8,9)(10,11,12)/F:m/E:m/rA:22cCCCCCN+OOOO-O-O-OPHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;;s2;;;s1;d9s11s12s13;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;.5,2.5981,0;-.634,-4.0981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI17798_p7;ChEBI50164_s0_p7;ChEBI50166_p7;ChEBI58274

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p7.sdf

Formula	C₅H₈NO₇P
MW	225.09
InChIKey	PJRXVIJAERNUIP-WWGTZIRHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.45
logP	-1.9024
PSA	158.58
MR	44.158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.2671
PM7_Total_Energy_ev	-3155.6805
PM7_Electronic_Energy_ev	-15946.09462
PM7_Dipole_Debye	4.01416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.052
PM7_LUMO_Energy_ev	7.162
PM7_COSMO_Area_square_ang	202.15
PM7_COSMO_Volue_cubic_ang	213.44
PM7_Electron_Affinity_ev	-7.162
PM7_Ionization_Energy_ev	2.052
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	2.555
PM7_Electronigativity_ev	-2.555
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	0.7084897981332755
OPENEYE_Name	(2~{S})-2-azaniumyl-5-oxo-5-phosphonatooxy-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	O=C(OP(=O)(O)O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/fC5H8NO7P/h6H/q-2
InChI_3D	1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,10,9,11,12,13,14/E:(8,9)(10,11,12)/F:m/E:m/rA:22cCCCCCN+OOOO-O-O-OPHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;;s2;;;s1;d9s11s12s13;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;.5,2.5981,0;-.634,-4.0981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI17798_p7;ChEBI50164_s0_p7;ChEBI50166_p7;ChEBI58274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p7.sdf