CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16597_s0 (5756)

Formula C₃H₇O₅P

MW 154.06

InChIKey PXLGNXWMKNZOAA-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -0.5055

PSA 85.8

MR 27.5781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.77945

PM7_Total_Energy_ev -2117.67775

PM7_Electronic_Energy_ev -8466.87105

PM7_Dipole_Debye 4.0483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 157.16

PM7_COSMO_Volue_cubic_ang 149.24

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 10.07

PM7_Global_Hardness_ev 5.035

PM7_Global_Softness_ev 0.19860973187686196

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.25875

PM7_Electrophilicity_ev 2.5808941410129096

OPENEYE_Name [(2~{R},4~{R})-2-hydroxy-2-oxo-1,3,2$l^{5}-dioxaphospholan-4-yl]methanol

SMILES C1C(OP(=O)(O1)O)CO

Canonical_SMILES OC[C@@H]1CO[P@](=O)(O1)O

InChI 1/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/t3-/m1/s1

AuxInfo 1/1/N:3,1,2,7,4,8,5,6,9/E:(5,6)/F:3,1,2,7,8,4,5,6,9/rA:16cCCCOOOOOPHHHHHHH/rB:s1;s2;;s1;s2;s3;;d4s5s6s8;s1;s1;s2;s3;s3;s7;s8;/rC:;-.3065,.9519,0;-1.1836,2.4662,0;1.814,1.8174,0;1.0014,0,0;.5007,1.5426,0;-1.6848,3.3315,0;2.226,.5437,0;1.3131,.9519,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;2.631,.8369,0;

Duplicates ChEBI16597_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16597_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16597_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16597_s0.sdf

Formula	C₃H₇O₅P
MW	154.06
InChIKey	PXLGNXWMKNZOAA-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-0.5055
PSA	85.8
MR	27.5781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.77945
PM7_Total_Energy_ev	-2117.67775
PM7_Electronic_Energy_ev	-8466.87105
PM7_Dipole_Debye	4.0483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	157.16
PM7_COSMO_Volue_cubic_ang	149.24
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	10.07
PM7_Global_Hardness_ev	5.035
PM7_Global_Softness_ev	0.19860973187686196
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.25875
PM7_Electrophilicity_ev	2.5808941410129096
OPENEYE_Name	[(2~{R},4~{R})-2-hydroxy-2-oxo-1,3,2$l^{5}-dioxaphospholan-4-yl]methanol
SMILES	C1C(OP(=O)(O1)O)CO
Canonical_SMILES	OC[C@@H]1CO[P@](=O)(O1)O
InChI	1/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/t3-/m1/s1
AuxInfo	1/1/N:3,1,2,7,4,8,5,6,9/E:(5,6)/F:3,1,2,7,8,4,5,6,9/rA:16cCCCOOOOOPHHHHHHH/rB:s1;s2;;s1;s2;s3;;d4s5s6s8;s1;s1;s2;s3;s3;s7;s8;/rC:;-.3065,.9519,0;-1.1836,2.4662,0;1.814,1.8174,0;1.0014,0,0;.5007,1.5426,0;-1.6848,3.3315,0;2.226,.5437,0;1.3131,.9519,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;2.631,.8369,0;
Duplicates	ChEBI16597_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16597_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16597_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16597_s0.sdf