CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46324 (13628)

Formula C₃H₉O₄P

MW 140.08

InChIKey WVLBCYQITXONBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.0337

PSA 54.57

MR 28.4535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.11715

PM7_Total_Energy_ev -1848.6579

PM7_Electronic_Energy_ev -7359.5466

PM7_Dipole_Debye 2.87892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 159.38

PM7_COSMO_Volue_cubic_ang 153.88

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.677837746952501

OPENEYE_Name trimethyl phosphate

SMILES COP(=O)(OC)OC

Canonical_SMILES COP(=O)(OC)OC

InChI 1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3

InChI_3D 1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(5,6,7)/rA:17nCCCOOOOPHHHHHHHHH/rB:;;;s1;s2;s3;d4s5s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;0,4,0;-2,2,0;1,2,0;0,1,0;0,3,0;-1,2,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;0,4.5,0;.5,4,0;-2,1.5,0;-2,2.5,0;-2.5,2,0;

Duplicates ChEBI46324

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46324.sdf

Formula	C₃H₉O₄P
MW	140.08
InChIKey	WVLBCYQITXONBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.0337
PSA	54.57
MR	28.4535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.11715
PM7_Total_Energy_ev	-1848.6579
PM7_Electronic_Energy_ev	-7359.5466
PM7_Dipole_Debye	2.87892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	159.38
PM7_COSMO_Volue_cubic_ang	153.88
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.677837746952501
OPENEYE_Name	trimethyl phosphate
SMILES	COP(=O)(OC)OC
Canonical_SMILES	COP(=O)(OC)OC
InChI	1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3
InChI_3D	1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(5,6,7)/rA:17nCCCOOOOPHHHHHHHHH/rB:;;;s1;s2;s3;d4s5s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;0,4,0;-2,2,0;1,2,0;0,1,0;0,3,0;-1,2,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;0,4.5,0;.5,4,0;-2,1.5,0;-2,2.5,0;-2.5,2,0;
Duplicates	ChEBI46324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46324.sdf