CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189319 (2531383)

Formula C₃H₉OP

MW 92.08

InChIKey LRMLWYXJORUTBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.2389

PSA 26.88

MR 25.1985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.02542

PM7_Total_Energy_ev -962.08294

PM7_Electronic_Energy_ev -3261.98371

PM7_Dipole_Debye 5.35185

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 2.544

PM7_COSMO_Area_square_ang 130.5

PM7_COSMO_Volue_cubic_ang 121.78

PM7_Electron_Affinity_ev -2.544

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 11.648

PM7_Global_Hardness_ev 5.824

PM7_Global_Softness_ev 0.1717032967032967

PM7_Chemical_Potential_ev -3.28

PM7_Electronigativity_ev 3.28

PM7_Back_Donation_Energy_ev -1.456

PM7_Electrophilicity_ev 0.9236263736263737

OPENEYE_Name dimethylphosphorylmethane

SMILES CP(=O)(C)C

Canonical_SMILES CP(=O)(C)C

InChI 1/C3H9OP/c1-5(2,3)4/h1-3H3

InChI_3D 1S/C3H9OP/c1-5(2,3)4/h1-3H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3)/rA:14nCCCOPHHHHHHHHH/rB:;;;s1s2s3d4;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;

Duplicates CHEMBL5189319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189319.sdf

Formula	C₃H₉OP
MW	92.08
InChIKey	LRMLWYXJORUTBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.2389
PSA	26.88
MR	25.1985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.02542
PM7_Total_Energy_ev	-962.08294
PM7_Electronic_Energy_ev	-3261.98371
PM7_Dipole_Debye	5.35185
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	2.544
PM7_COSMO_Area_square_ang	130.5
PM7_COSMO_Volue_cubic_ang	121.78
PM7_Electron_Affinity_ev	-2.544
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	11.648
PM7_Global_Hardness_ev	5.824
PM7_Global_Softness_ev	0.1717032967032967
PM7_Chemical_Potential_ev	-3.28
PM7_Electronigativity_ev	3.28
PM7_Back_Donation_Energy_ev	-1.456
PM7_Electrophilicity_ev	0.9236263736263737
OPENEYE_Name	dimethylphosphorylmethane
SMILES	CP(=O)(C)C
Canonical_SMILES	CP(=O)(C)C
InChI	1/C3H9OP/c1-5(2,3)4/h1-3H3
InChI_3D	1S/C3H9OP/c1-5(2,3)4/h1-3H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3)/rA:14nCCCOPHHHHHHHHH/rB:;;;s1s2s3d4;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;
Duplicates	CHEMBL5189319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189319.sdf