CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16752_p0 (5869)

Formula C₆H₁₅N₂O₆P

MW 242.17

InChIKey WLPXLNNUXMDSPG-HWVAXDMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.01

logP 0.0157

PSA 165.91

MR 50.2147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.2708

PM7_Total_Energy_ev -3262.93943

PM7_Electronic_Energy_ev -18208.36564

PM7_Dipole_Debye 2.75996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 250.83

PM7_COSMO_Volue_cubic_ang 269.27

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.9787955456570154

OPENEYE_Name (2~{S},5~{R})-2,6-diamino-5-phosphonooxy-hexanoic acid

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

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

InChI 1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H

InChI_3D 1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,2,4,6,5,1,7,8,9,11,10,12,13,14,15/E:(9,10)(11,12,13)/F:3,2,4,6,5,1,7,8,11,9,12,13,10,14,15/E:(11,12)/rA:30cCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;;s1;;;s6;d10s12s13s14;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;.5981,-4.9641,0;-.5,.866,0;1.9641,-4.5981,0;.2321,-3.5981,0;1.5981,-3.2321,0;1.0981,-4.0981,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;1.9641,-5.0981,0;.2321,-3.0981,0;

Duplicates ChEBI16752_p0;ChEBI80698_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p0.sdf

Formula	C₆H₁₅N₂O₆P
MW	242.17
InChIKey	WLPXLNNUXMDSPG-HWVAXDMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.01
logP	0.0157
PSA	165.91
MR	50.2147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.2708
PM7_Total_Energy_ev	-3262.93943
PM7_Electronic_Energy_ev	-18208.36564
PM7_Dipole_Debye	2.75996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	250.83
PM7_COSMO_Volue_cubic_ang	269.27
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.9787955456570154
OPENEYE_Name	(2~{S},5~{R})-2,6-diamino-5-phosphonooxy-hexanoic acid
SMILES	C(=O)(C(CCC(CN)OP(=O)(O)O)N)O
Canonical_SMILES	NC[C@H](OP(=O)(O)O)CC[C@@H](C(=O)O)N
InChI	1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H
InChI_3D	1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,2,4,6,5,1,7,8,9,11,10,12,13,14,15/E:(9,10)(11,12,13)/F:3,2,4,6,5,1,7,8,11,9,12,13,10,14,15/E:(11,12)/rA:30cCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;;s1;;;s6;d10s12s13s14;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;.5981,-4.9641,0;-.5,.866,0;1.9641,-4.5981,0;.2321,-3.5981,0;1.5981,-3.2321,0;1.0981,-4.0981,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;1.9641,-5.0981,0;.2321,-3.0981,0;
Duplicates	ChEBI16752_p0;ChEBI80698_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p0.sdf