CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00677 (744)

Formula C₆H₁₄FO₃P

MW 184.15

InChIKey MUCZHBLJLSDCSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

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 2.73

logP 2.914

PSA 45.34

MR 41.8405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.85544

PM7_Total_Energy_ev -2457.22478

PM7_Electronic_Energy_ev -11857.12027

PM7_Dipole_Debye 3.47945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.069

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 207.51

PM7_COSMO_Volue_cubic_ang 218.18

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 10.069

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.903836428124348

OPENEYE_Name 2-[fluoro(isopropoxy)phosphoryl]oxypropane

SMILES CC(C)OP(=O)(OC(C)C)F

Canonical_SMILES CC(OP(=O)(OC(C)C)F)C

InChI 1/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

InChI_3D 1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,10,7,8,9,11/E:(1,2,3,4)(5,6)(9,10)/rA:25nCCCCCCOOOFPHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5;s6;;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;0,2,0;-5,1,0;-4,2,0;0,1,0;-4,1,0;-2,2,0;-1,1,0;-3,1,0;-2,0,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-5,.5,0;-5,1.5,0;-5.5,1,0;-4.5,2,0;-3.5,2,0;-4,2.5,0;.5,1,0;-4,.5,0;

Duplicates DB00677

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00677.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00677.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00677.sdf

Formula	C₆H₁₄FO₃P
MW	184.15
InChIKey	MUCZHBLJLSDCSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
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	2.73
logP	2.914
PSA	45.34
MR	41.8405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.85544
PM7_Total_Energy_ev	-2457.22478
PM7_Electronic_Energy_ev	-11857.12027
PM7_Dipole_Debye	3.47945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.069
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	207.51
PM7_COSMO_Volue_cubic_ang	218.18
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	10.069
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.903836428124348
OPENEYE_Name	2-[fluoro(isopropoxy)phosphoryl]oxypropane
SMILES	CC(C)OP(=O)(OC(C)C)F
Canonical_SMILES	CC(OP(=O)(OC(C)C)F)C
InChI	1/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
InChI_3D	1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,10,7,8,9,11/E:(1,2,3,4)(5,6)(9,10)/rA:25nCCCCCCOOOFPHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5;s6;;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;0,2,0;-5,1,0;-4,2,0;0,1,0;-4,1,0;-2,2,0;-1,1,0;-3,1,0;-2,0,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-5,.5,0;-5,1.5,0;-5.5,1,0;-4.5,2,0;-3.5,2,0;-4,2.5,0;.5,1,0;-4,.5,0;
Duplicates	DB00677
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00677.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00677.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00677.sdf