CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8478 (3819)

Formula C₃H₇O₅P

MW 154.06

InChIKey FMNMEQSRDWIBFO-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.0323

PSA 93.64

MR 28.8071

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.41931

PM7_Total_Energy_ev -2118.99028

PM7_Electronic_Energy_ev -8310.26071

PM7_Dipole_Debye 2.70765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.179

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 163.45

PM7_COSMO_Volue_cubic_ang 154.07

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 10.179

PM7_Energy_Gap_ev 9.301

PM7_Global_Hardness_ev 4.6505

PM7_Global_Softness_ev 0.21503064186646598

PM7_Chemical_Potential_ev -5.5285

PM7_Electronigativity_ev 5.5285

PM7_Back_Donation_Energy_ev -1.162625

PM7_Electrophilicity_ev 3.2861318406622946

OPENEYE_Name phosphono propanoate

SMILES C(=O)(CC)OP(=O)(O)O

Canonical_SMILES CCC(=O)OP(=O)(O)O

InChI 1/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6,7)/F:2,3,1,4,6,7,5,8,9/E:(5,6)/rA:16nCCCOOOOOPHHHHHHH/rB:;s1s2;d1;;;;s1;d5s6s7s8;s2;s2;s2;s3;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI8478

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8478.sdf

Formula	C₃H₇O₅P
MW	154.06
InChIKey	FMNMEQSRDWIBFO-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.0323
PSA	93.64
MR	28.8071
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.41931
PM7_Total_Energy_ev	-2118.99028
PM7_Electronic_Energy_ev	-8310.26071
PM7_Dipole_Debye	2.70765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.179
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	163.45
PM7_COSMO_Volue_cubic_ang	154.07
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	10.179
PM7_Energy_Gap_ev	9.301
PM7_Global_Hardness_ev	4.6505
PM7_Global_Softness_ev	0.21503064186646598
PM7_Chemical_Potential_ev	-5.5285
PM7_Electronigativity_ev	5.5285
PM7_Back_Donation_Energy_ev	-1.162625
PM7_Electrophilicity_ev	3.2861318406622946
OPENEYE_Name	phosphono propanoate
SMILES	C(=O)(CC)OP(=O)(O)O
Canonical_SMILES	CCC(=O)OP(=O)(O)O
InChI	1/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6,7)/F:2,3,1,4,6,7,5,8,9/E:(5,6)/rA:16nCCCOOOOOPHHHHHHH/rB:;s1s2;d1;;;;s1;d5s6s7s8;s2;s2;s2;s3;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI8478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8478.sdf