CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18025_s0 (6772)

Formula C₃H₉O₅P

MW 156.07

InChIKey PDKDLYHHQBVFJL-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.5235

PSA 96.8

MR 29.7689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.02769

PM7_Total_Energy_ev -2145.30747

PM7_Electronic_Energy_ev -8931.59413

PM7_Dipole_Debye 4.82548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 163.73

PM7_COSMO_Volue_cubic_ang 160.42

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 9.896

PM7_Global_Hardness_ev 4.948

PM7_Global_Softness_ev 0.2021018593371059

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.237

PM7_Electrophilicity_ev 2.495044563459984

OPENEYE_Name [(2~{R})-2-hydroxypropyl] dihydrogen phosphate

SMILES CC(COP(=O)(O)O)O

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

InChI 1/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9/E:(5,6,7)/F:1,2,3,5,6,7,4,8,9/E:(5,6)/rA:18cCCCOOOOOPHHHHHHHHH/rB:;s1s2;;s3;;;s2;d4s6s7s8;s1;s1;s1;s2;s2;s3;s5;s6;s7;/rC:;0,2,0;0,1,0;0,5,0;-1,1,0;1,4,0;-1,4,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-1.25,.567,0;1.25,4.433,0;-1.25,3.567,0;

Duplicates ChEBI18025_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18025_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18025_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18025_s0.sdf

Formula	C₃H₉O₅P
MW	156.07
InChIKey	PDKDLYHHQBVFJL-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.5235
PSA	96.8
MR	29.7689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.02769
PM7_Total_Energy_ev	-2145.30747
PM7_Electronic_Energy_ev	-8931.59413
PM7_Dipole_Debye	4.82548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	163.73
PM7_COSMO_Volue_cubic_ang	160.42
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	9.896
PM7_Global_Hardness_ev	4.948
PM7_Global_Softness_ev	0.2021018593371059
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.237
PM7_Electrophilicity_ev	2.495044563459984
OPENEYE_Name	[(2~{R})-2-hydroxypropyl] dihydrogen phosphate
SMILES	CC(COP(=O)(O)O)O
Canonical_SMILES	C[C@H](COP(=O)(O)O)O
InChI	1/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9/E:(5,6,7)/F:1,2,3,5,6,7,4,8,9/E:(5,6)/rA:18cCCCOOOOOPHHHHHHHHH/rB:;s1s2;;s3;;;s2;d4s6s7s8;s1;s1;s1;s2;s2;s3;s5;s6;s7;/rC:;0,2,0;0,1,0;0,5,0;-1,1,0;1,4,0;-1,4,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-1.25,.567,0;1.25,4.433,0;-1.25,3.567,0;
Duplicates	ChEBI18025_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18025_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18025_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18025_s0.sdf