CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192380 (2534754)

Formula C₅H₁₃O₃P

MW 152.13

InChIKey NYYLZXREFNYPKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.8823

PSA 45.34

MR 36.9825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.68963

PM7_Total_Energy_ev -1853.22996

PM7_Electronic_Energy_ev -8372.24706

PM7_Dipole_Debye 4.65799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 189.05

PM7_COSMO_Volue_cubic_ang 185.17

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 9.614

PM7_Global_Hardness_ev 4.807

PM7_Global_Softness_ev 0.20802995631370919

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.20175

PM7_Electrophilicity_ev 2.2928047638859996

OPENEYE_Name 1-[ethoxy(methyl)phosphoryl]oxyethane

SMILES CCOP(=O)(C)OCC

Canonical_SMILES CCOP(=O)(OCC)C

InChI 1/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3

InChI_3D 1S/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(4,5)(7,8)/rA:22nCCCCCOOOPHHHHHHHHHHHHH/rB:;;s1;s2;;s4;s5;s3d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-3,3,0;1,3,0;0,1,0;-2,3,0;0,4,0;0,2,0;-1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-3,3.5,0;-3,2.5,0;-3.5,3,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,1,0;.5,1,0;-2,2.5,0;-2,3.5,0;

Duplicates CHEMBL5192380

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192380.sdf

Formula	C₅H₁₃O₃P
MW	152.13
InChIKey	NYYLZXREFNYPKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.8823
PSA	45.34
MR	36.9825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.68963
PM7_Total_Energy_ev	-1853.22996
PM7_Electronic_Energy_ev	-8372.24706
PM7_Dipole_Debye	4.65799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	189.05
PM7_COSMO_Volue_cubic_ang	185.17
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	9.614
PM7_Global_Hardness_ev	4.807
PM7_Global_Softness_ev	0.20802995631370919
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.20175
PM7_Electrophilicity_ev	2.2928047638859996
OPENEYE_Name	1-[ethoxy(methyl)phosphoryl]oxyethane
SMILES	CCOP(=O)(C)OCC
Canonical_SMILES	CCOP(=O)(OCC)C
InChI	1/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3
InChI_3D	1S/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(4,5)(7,8)/rA:22nCCCCCOOOPHHHHHHHHHHHHH/rB:;;s1;s2;;s4;s5;s3d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-3,3,0;1,3,0;0,1,0;-2,3,0;0,4,0;0,2,0;-1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-3,3.5,0;-3,2.5,0;-3.5,3,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,1,0;.5,1,0;-2,2.5,0;-2,3.5,0;
Duplicates	CHEMBL5192380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192380.sdf