CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16273_s0_p0_t0 (5512)

Formula C₄H₈NO₇P

MW 213.08

InChIKey LMKSRFWSQAKTOE-LTOSFFJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

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 -5.34

logP -1.223

PSA 156.96

MR 38.0933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.21491

PM7_Total_Energy_ev -3031.30339

PM7_Electronic_Energy_ev -14420.43438

PM7_Dipole_Debye 3.65803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 201.78

PM7_COSMO_Volue_cubic_ang 207.34

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 9.806

PM7_Global_Hardness_ev 4.903

PM7_Global_Softness_ev 0.20395676116663267

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.22575

PM7_Electrophilicity_ev 2.9517030389557415

OPENEYE_Name (2~{R})-2-amino-3-oxo-4-phosphonooxy-butanoic acid

SMILES C(=O)(COP(=O)(O)O)C(C(=O)O)N

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

InChI 1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H

InChI_3D 1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/t3-/m1/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,9,8,10,11,12,13/E:(7,8)(9,10,11)/F:3,1,4,2,5,6,9,7,10,11,8,12,13/E:(9,10)/rA:21cCCCCNOOOOOOOPHHHHHHHH/rB:;s1;s1s2;s4;d1;d2;;s2;;;s3;d8s10s11s12;s3;s3;s4;s5;s5;s9;s10;s11;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-2,1.7321,0;-2,-3.4641,0;-.5,2.5981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-.75,3.0311,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI16273_s0_p0_t0;ChEBI64186_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t0.sdf

Formula	C₄H₈NO₇P
MW	213.08
InChIKey	LMKSRFWSQAKTOE-LTOSFFJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
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	-5.34
logP	-1.223
PSA	156.96
MR	38.0933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.21491
PM7_Total_Energy_ev	-3031.30339
PM7_Electronic_Energy_ev	-14420.43438
PM7_Dipole_Debye	3.65803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	201.78
PM7_COSMO_Volue_cubic_ang	207.34
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	9.806
PM7_Global_Hardness_ev	4.903
PM7_Global_Softness_ev	0.20395676116663267
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.22575
PM7_Electrophilicity_ev	2.9517030389557415
OPENEYE_Name	(2~{R})-2-amino-3-oxo-4-phosphonooxy-butanoic acid
SMILES	C(=O)(COP(=O)(O)O)C(C(=O)O)N
Canonical_SMILES	O=C([C@H](C(=O)O)N)COP(=O)(O)O
InChI	1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H
InChI_3D	1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/t3-/m1/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,9,8,10,11,12,13/E:(7,8)(9,10,11)/F:3,1,4,2,5,6,9,7,10,11,8,12,13/E:(9,10)/rA:21cCCCCNOOOOOOOPHHHHHHHH/rB:;s1;s1s2;s4;d1;d2;;s2;;;s3;d8s10s11s12;s3;s3;s4;s5;s5;s9;s10;s11;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-2,1.7321,0;-2,-3.4641,0;-.5,2.5981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-.75,3.0311,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI16273_s0_p0_t0;ChEBI64186_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t0.sdf