CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02811 (3082)

Formula C₄H₁₁O₃P

MW 138.1

InChIKey MJUJXFBTEFXVKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

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 1.23

logP 1.4491

PSA 59

MR 32.5135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.61609

PM7_Total_Energy_ev -1703.19303

PM7_Electronic_Energy_ev -6929.26828

PM7_Dipole_Debye 4.49393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 174.38

PM7_COSMO_Volue_cubic_ang 162.71

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 9.809

PM7_Global_Hardness_ev 4.9045

PM7_Global_Softness_ev 0.20389438270975635

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.226125

PM7_Electrophilicity_ev 2.5952768121113263

OPENEYE_Name 1-ethoxyphosphonoyloxyethane

SMILES CCOP(=O)OCC

Canonical_SMILES CCOP(=O)OCC

InChI 1/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3

InChI_3D 1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(6,7)/CRV:8.5/rA:19nCCCCOOOPHHHHHHHHHHH/rB:;s1;s2;;s3;s4;d5s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s8;/rC:;5,1,0;0,1,0;4,1,0;2,0,0;1,1,0;3,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;2,1.5,0;

Duplicates DB02811

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02811.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02811.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02811.sdf

Formula	C₄H₁₁O₃P
MW	138.1
InChIKey	MJUJXFBTEFXVKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
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	1.23
logP	1.4491
PSA	59
MR	32.5135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.61609
PM7_Total_Energy_ev	-1703.19303
PM7_Electronic_Energy_ev	-6929.26828
PM7_Dipole_Debye	4.49393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	174.38
PM7_COSMO_Volue_cubic_ang	162.71
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	9.809
PM7_Global_Hardness_ev	4.9045
PM7_Global_Softness_ev	0.20389438270975635
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.226125
PM7_Electrophilicity_ev	2.5952768121113263
OPENEYE_Name	1-ethoxyphosphonoyloxyethane
SMILES	CCOP(=O)OCC
Canonical_SMILES	CCOP(=O)OCC
InChI	1/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3
InChI_3D	1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(6,7)/CRV:8.5/rA:19nCCCCOOOPHHHHHHHHHHH/rB:;s1;s2;;s3;s4;d5s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s8;/rC:;5,1,0;0,1,0;4,1,0;2,0,0;1,1,0;3,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;2,1.5,0;
Duplicates	DB02811
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02811.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02811.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02811.sdf