CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1171_s0 (284)

Formula C₃H₉O₄P

MW 140.08

InChIKey ZFVCONUOLQASEW-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP -0.4551

PSA 87.57

MR 28.6839

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.71357

PM7_Total_Energy_ev -1849.64872

PM7_Electronic_Energy_ev -7175.71499

PM7_Dipole_Debye 3.39473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 158.99

PM7_COSMO_Volue_cubic_ang 154.27

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 10.407

PM7_Global_Hardness_ev 5.2035

PM7_Global_Softness_ev 0.19217834150091284

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.300875

PM7_Electrophilicity_ev 1.973142332084174

OPENEYE_Name [(2~{R})-2-hydroxypropyl]phosphonic acid

SMILES CC(CP(=O)(O)O)O

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

InChI 1/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H9O4P/c1-3(4)2-8(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/E:(5,6,7)/F:1,2,3,5,6,7,4,8/E:(5,6)/rA:17cCCCOOOOPHHHHHHHHH/rB:;s1s2;;s3;;;s2d4s6s7;s1;s1;s1;s2;s2;s3;s5;s6;s7;/rC:;0,2,0;0,1,0;-1,3,0;-1,1,0;1,3,0;0,4,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-1.25,.567,0;1.25,3.433,0;-.433,4.25,0;

Duplicates ChEBI1171_s0;ChEBI45410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1171_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1171_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1171_s0.sdf

Formula	C₃H₉O₄P
MW	140.08
InChIKey	ZFVCONUOLQASEW-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	-0.4551
PSA	87.57
MR	28.6839
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.71357
PM7_Total_Energy_ev	-1849.64872
PM7_Electronic_Energy_ev	-7175.71499
PM7_Dipole_Debye	3.39473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	158.99
PM7_COSMO_Volue_cubic_ang	154.27
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	10.407
PM7_Global_Hardness_ev	5.2035
PM7_Global_Softness_ev	0.19217834150091284
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.300875
PM7_Electrophilicity_ev	1.973142332084174
OPENEYE_Name	[(2~{R})-2-hydroxypropyl]phosphonic acid
SMILES	CC(CP(=O)(O)O)O
Canonical_SMILES	C[C@H](CP(=O)(O)O)O
InChI	1/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H9O4P/c1-3(4)2-8(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/E:(5,6,7)/F:1,2,3,5,6,7,4,8/E:(5,6)/rA:17cCCCOOOOPHHHHHHHHH/rB:;s1s2;;s3;;;s2d4s6s7;s1;s1;s1;s2;s2;s3;s5;s6;s7;/rC:;0,2,0;0,1,0;-1,3,0;-1,1,0;1,3,0;0,4,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-1.25,.567,0;1.25,3.433,0;-.433,4.25,0;
Duplicates	ChEBI1171_s0;ChEBI45410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1171_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1171_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1171_s0.sdf