CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17798_p0 (6636)

Formula C₅H₁₀NO₇P

MW 227.11

InChIKey PJRXVIJAERNUIP-BLEIPKOVNA-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 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.49

logP -0.4853

PSA 156.96

MR 42.9003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.75317

PM7_Total_Energy_ev -3182.24206

PM7_Electronic_Energy_ev -15556.50417

PM7_Dipole_Debye 3.30585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.306

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 227.36

PM7_COSMO_Volue_cubic_ang 230.37

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 10.306

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 3.4673101811906815

OPENEYE_Name (2~{S})-2-amino-5-oxo-5-phosphonooxy-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)OP(=O)(O)O

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

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)/f/h8,10-11H

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)/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:4,3,5,1,2,6,7,10,8,11,12,9,13,14/E:(10,11)/rA:24cCCCCCNOOOOOOOPHHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;;s2;;;s1;d9s11s12s13;s3;s3;s4;s4;s5;s6;s6;s10;s11;s12;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.5,2.5981,0;.2321,-2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI17798_p0;ChEBI50164_s0_p0;ChEBI50166_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p0.sdf

Formula	C₅H₁₀NO₇P
MW	227.11
InChIKey	PJRXVIJAERNUIP-BLEIPKOVNA-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	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.49
logP	-0.4853
PSA	156.96
MR	42.9003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.75317
PM7_Total_Energy_ev	-3182.24206
PM7_Electronic_Energy_ev	-15556.50417
PM7_Dipole_Debye	3.30585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.306
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	227.36
PM7_COSMO_Volue_cubic_ang	230.37
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	10.306
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	3.4673101811906815
OPENEYE_Name	(2~{S})-2-amino-5-oxo-5-phosphonooxy-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)OP(=O)(O)O
Canonical_SMILES	O=C(OP(=O)(O)O)CC[C@@H](C(=O)O)N
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)/f/h8,10-11H
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)/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:4,3,5,1,2,6,7,10,8,11,12,9,13,14/E:(10,11)/rA:24cCCCCCNOOOOOOOPHHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;;s2;;;s1;d9s11s12s13;s3;s3;s4;s4;s5;s6;s6;s10;s11;s12;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.5,2.5981,0;.2321,-2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI17798_p0;ChEBI50164_s0_p0;ChEBI50166_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17798_p0.sdf