CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18007_s0 (6763)

Formula C₃H₅O₅P

MW 152.04

InChIKey VHAFWRWGHGSZDL-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -0.8929

PSA 115.14

MR 28.6701

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.77969

PM7_Total_Energy_ev -2089.55024

PM7_Electronic_Energy_ev -7702.22358

PM7_Dipole_Debye 2.79974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 159.01

PM7_COSMO_Volue_cubic_ang 150.63

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.6635

PM7_Electronigativity_ev 5.6635

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 3.517406760609716

OPENEYE_Name 3-hydroxyphosphonoyl-2-oxo-propanoic acid

SMILES C(=O)(C(=O)O)CP(=O)O

Canonical_SMILES O[P@@H](=O)CC(=O)C(=O)O

InChI 1/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,1,2,4,5,7,6,8,9/E:(5,6)(7,8)/F:3,1,2,4,7,5,8,6,9/CRV:9.5/rA:14cCCCOOOOOPHHHHH/rB:s1;s1;d1;d2;;s2;;s3d6s8;s3;s3;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.866,1.2321,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-2,2.5981,0;-.567,1.9821,0;

Duplicates ChEBI18007_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18007_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18007_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18007_s0.sdf

Formula	C₃H₅O₅P
MW	152.04
InChIKey	VHAFWRWGHGSZDL-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-0.8929
PSA	115.14
MR	28.6701
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.77969
PM7_Total_Energy_ev	-2089.55024
PM7_Electronic_Energy_ev	-7702.22358
PM7_Dipole_Debye	2.79974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	159.01
PM7_COSMO_Volue_cubic_ang	150.63
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.6635
PM7_Electronigativity_ev	5.6635
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	3.517406760609716
OPENEYE_Name	3-hydroxyphosphonoyl-2-oxo-propanoic acid
SMILES	C(=O)(C(=O)O)CP(=O)O
Canonical_SMILES	O[P@@H](=O)CC(=O)C(=O)O
InChI	1/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,1,2,4,5,7,6,8,9/E:(5,6)(7,8)/F:3,1,2,4,7,5,8,6,9/CRV:9.5/rA:14cCCCOOOOOPHHHHH/rB:s1;s1;d1;d2;;s2;;s3d6s8;s3;s3;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.866,1.2321,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-2,2.5981,0;-.567,1.9821,0;
Duplicates	ChEBI18007_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18007_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18007_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18007_s0.sdf