CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183313 (98134)

Formula C₃H₉O₃P

MW 124.08

InChIKey CYTQBVOFDCPGCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.1525

PSA 41.28

MR 27.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.4867

PM7_Total_Energy_ev -1552.48381

PM7_Electronic_Energy_ev -5795.81633

PM7_Dipole_Debye 1.51468

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 155.03

PM7_COSMO_Volue_cubic_ang 143.09

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.3401827440880356

OPENEYE_Name trimethyl phosphite

SMILES COP(OC)OC

Canonical_SMILES COP(OC)OC

InChI 1/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3

InChI_3D 1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/rA:16nCCCOOOPHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;0,3,0;-2.5981,1.5,0;0,1,0;-.866,2.5,0;-1.7321,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.25,3.433,0;.25,2.567,0;.433,3.25,0;-2.8481,1.067,0;-2.3481,1.933,0;-3.0311,1.75,0;

Duplicates ChEBI183313

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183313.sdf

Formula	C₃H₉O₃P
MW	124.08
InChIKey	CYTQBVOFDCPGCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.1525
PSA	41.28
MR	27.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.4867
PM7_Total_Energy_ev	-1552.48381
PM7_Electronic_Energy_ev	-5795.81633
PM7_Dipole_Debye	1.51468
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	155.03
PM7_COSMO_Volue_cubic_ang	143.09
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.3401827440880356
OPENEYE_Name	trimethyl phosphite
SMILES	COP(OC)OC
Canonical_SMILES	COP(OC)OC
InChI	1/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3
InChI_3D	1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/rA:16nCCCOOOPHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;0,3,0;-2.5981,1.5,0;0,1,0;-.866,2.5,0;-1.7321,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.25,3.433,0;.25,2.567,0;.433,3.25,0;-2.8481,1.067,0;-2.3481,1.933,0;-3.0311,1.75,0;
Duplicates	ChEBI183313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183313.sdf