CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15916_s0_p0 (5268)

Formula C₅H₁₃N₂O₆P

MW 228.14

InChIKey UQDJGEHQDNVPGU-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.51

logP -0.1088

PSA 154.91

MR 45.3309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.80397

PM7_Total_Energy_ev -3112.18111

PM7_Electronic_Energy_ev -16555.97627

PM7_Dipole_Debye 3.74462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 232.24

PM7_COSMO_Volue_cubic_ang 246.33

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 3.0198443375601225

OPENEYE_Name (2~{S})-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propanoic acid

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

Canonical_SMILES N[C@H](C(=O)O)CO[P@](=O)(OCCN)O

InChI 1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,10,9,11,12,13,14/E:(8,9)(10,11)/F:2,3,4,5,1,6,7,10,8,11,9,12,13,14/rA:27cCCCCCNNOOOOOOPHHHHHHHHHHHHH/rB:;s2;;s1s4;s2;s5;d1;;s1;;s3;s4;d9s11s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;3.5981,.2321,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;4.0981,1.0981,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;3.1651,.4821,0;4.0311,-.0179,0;3.5311,-.884,0;2.6651,-.384,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;3.8481,1.5311,0;4.5981,1.0981,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.8481,-3.6651,0;

Duplicates ChEBI15916_s0_p0;ChEBI16542_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p0.sdf

Formula	C₅H₁₃N₂O₆P
MW	228.14
InChIKey	UQDJGEHQDNVPGU-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.51
logP	-0.1088
PSA	154.91
MR	45.3309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.80397
PM7_Total_Energy_ev	-3112.18111
PM7_Electronic_Energy_ev	-16555.97627
PM7_Dipole_Debye	3.74462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	232.24
PM7_COSMO_Volue_cubic_ang	246.33
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	3.0198443375601225
OPENEYE_Name	(2~{S})-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCCN)N)O
Canonical_SMILES	N[C@H](C(=O)O)CO[P@](=O)(OCCN)O
InChI	1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,10,9,11,12,13,14/E:(8,9)(10,11)/F:2,3,4,5,1,6,7,10,8,11,9,12,13,14/rA:27cCCCCCNNOOOOOOPHHHHHHHHHHHHH/rB:;s2;;s1s4;s2;s5;d1;;s1;;s3;s4;d9s11s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;3.5981,.2321,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;4.0981,1.0981,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;3.1651,.4821,0;4.0311,-.0179,0;3.5311,-.884,0;2.6651,-.384,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;3.8481,1.5311,0;4.5981,1.0981,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.8481,-3.6651,0;
Duplicates	ChEBI15916_s0_p0;ChEBI16542_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p0.sdf