CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16273_s0_p7_t0 (5514)

Formula C₄H₆NO₇P

MW 211.07

InChIKey LMKSRFWSQAKTOE-KFUGGMMKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

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 -6.3

logP -2.6401

PSA 158.58

MR 39.351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.31281

PM7_Total_Energy_ev -3004.3156

PM7_Electronic_Energy_ev -14338.36716

PM7_Dipole_Debye 1.99671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.708

PM7_LUMO_Energy_ev 7.074

PM7_COSMO_Area_square_ang 185.87

PM7_COSMO_Volue_cubic_ang 193.91

PM7_Electron_Affinity_ev -7.074

PM7_Ionization_Energy_ev 1.708

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev 2.683

PM7_Electronigativity_ev -2.683

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 0.8196867456160328

OPENEYE_Name (2~{R})-2-azaniumyl-3-oxo-4-phosphonatooxy-butanoate

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

Canonical_SMILES O=C([C@H](C(=O)O)[NH3+])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)/p-2/fC4H6NO7P/h5H/q-2

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)/p+1/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:m/E:m/rA:19cCCCCN+OOOO-O-O-OPHHHHHH/rB:;s1;s1s2;s4;d1;d2;;s2;;;s3;d8s10s11s12;s3;s3;s4;s5;s5;s5;/rC:;.366,1.366,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;.366,2.366,0;-2,-3.4641,0;1.2321,.866,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI16273_s0_p7_t0;ChEBI57709_s0_p7_t0;ChEBI64178_p7_t0;ChEBI64186_p7_t0;ChEBI77851_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p7_t0.sdf

Formula	C₄H₆NO₇P
MW	211.07
InChIKey	LMKSRFWSQAKTOE-KFUGGMMKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
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	-6.3
logP	-2.6401
PSA	158.58
MR	39.351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.31281
PM7_Total_Energy_ev	-3004.3156
PM7_Electronic_Energy_ev	-14338.36716
PM7_Dipole_Debye	1.99671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.708
PM7_LUMO_Energy_ev	7.074
PM7_COSMO_Area_square_ang	185.87
PM7_COSMO_Volue_cubic_ang	193.91
PM7_Electron_Affinity_ev	-7.074
PM7_Ionization_Energy_ev	1.708
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	2.683
PM7_Electronigativity_ev	-2.683
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	0.8196867456160328
OPENEYE_Name	(2~{R})-2-azaniumyl-3-oxo-4-phosphonatooxy-butanoate
SMILES	C(=O)(COP(=O)([O-])[O-])C(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C([C@H](C(=O)O)[NH3+])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)/p-2/fC4H6NO7P/h5H/q-2
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)/p+1/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:m/E:m/rA:19cCCCCN+OOOO-O-O-OPHHHHHH/rB:;s1;s1s2;s4;d1;d2;;s2;;;s3;d8s10s11s12;s3;s3;s4;s5;s5;s5;/rC:;.366,1.366,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;.366,2.366,0;-2,-3.4641,0;1.2321,.866,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI16273_s0_p7_t0;ChEBI57709_s0_p7_t0;ChEBI64178_p7_t0;ChEBI64186_p7_t0;ChEBI77851_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p7_t0.sdf