CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103253 (3353)

Formula C₆H₁₃O₄P

MW 180.14

InChIKey ZZWQVTBJLLXLPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.4514

PSA 62.41

MR 41.9895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.61845

PM7_Total_Energy_ev -2270.8475

PM7_Electronic_Energy_ev -10948.84304

PM7_Dipole_Debye 3.7166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 210.73

PM7_COSMO_Volue_cubic_ang 213.65

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 2.60902917358804

OPENEYE_Name 2-diethoxyphosphorylacetaldehyde

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

Canonical_SMILES CCOP(=O)(CC=O)OCC

InChI 1/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3

InChI_3D 1S/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,1,4,7,8,9,10,11/E:(1,2)(3,4)(9,10)/rA:24nCCCCCCOOOOPHHHHHHHHHHHHH/rB:;;s1;s2;s3;d1;;s5;s6;s4d8s9s10;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1.5981,-3.2321,0;-2.5,-4.3301,0;-.5,-.866,0;.7321,-2.7321,0;-2,-3.4641,0;1,0,0;-1.866,-1.2321,0;-.134,-2.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.25,.433,0;1.3481,-3.6651,0;1.8481,-2.799,0;2.0311,-3.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;.9821,-2.299,0;.4821,-3.1651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;

Duplicates CHEMBL103253

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103253.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103253.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103253.sdf

Formula	C₆H₁₃O₄P
MW	180.14
InChIKey	ZZWQVTBJLLXLPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.4514
PSA	62.41
MR	41.9895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.61845
PM7_Total_Energy_ev	-2270.8475
PM7_Electronic_Energy_ev	-10948.84304
PM7_Dipole_Debye	3.7166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	210.73
PM7_COSMO_Volue_cubic_ang	213.65
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	2.60902917358804
OPENEYE_Name	2-diethoxyphosphorylacetaldehyde
SMILES	C(=O)CP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(CC=O)OCC
InChI	1/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3
InChI_3D	1S/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,1,4,7,8,9,10,11/E:(1,2)(3,4)(9,10)/rA:24nCCCCCCOOOOPHHHHHHHHHHHHH/rB:;;s1;s2;s3;d1;;s5;s6;s4d8s9s10;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1.5981,-3.2321,0;-2.5,-4.3301,0;-.5,-.866,0;.7321,-2.7321,0;-2,-3.4641,0;1,0,0;-1.866,-1.2321,0;-.134,-2.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.25,.433,0;1.3481,-3.6651,0;1.8481,-2.799,0;2.0311,-3.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;.9821,-2.299,0;.4821,-3.1651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;
Duplicates	CHEMBL103253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103253.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103253.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103253.sdf