CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9195_s0 (4157)

Formula C₇H₁₆FO₂P

MW 182.18

InChIKey GRXKLBBBQUKJJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.23

PSA 36.11

MR 45.3025

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.83912

PM7_Total_Energy_ev -2311.10284

PM7_Electronic_Energy_ev -11836.51308

PM7_Dipole_Debye 5.14361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 205.27

PM7_COSMO_Volue_cubic_ang 226.08

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 9.999

PM7_Global_Hardness_ev 4.9995

PM7_Global_Softness_ev 0.2000200020002

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.249875

PM7_Electrophilicity_ev 2.3191359385938592

OPENEYE_Name (3~{S})-3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethyl-butane

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

Canonical_SMILES C[C@@H](C(C)(C)C)O[P@@](=O)(F)C

InChI 1/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3

InChI_3D 1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3/t6-,11+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9,11/E:(2,3,4)/rA:27cCCCCCCCOOFPHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;;s6;;s5d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;/rC:;3,0,0;2,-1,0;2,1,0;1,3,0;1,0,0;2,0,0;2,2,0;1,1,0;0,2,0;1,2,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,3,0;.5,3,0;1,3.5,0;1,-.5,0;

Duplicates ChEBI9195_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9195_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9195_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9195_s0.sdf

Formula	C₇H₁₆FO₂P
MW	182.18
InChIKey	GRXKLBBBQUKJJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.23
PSA	36.11
MR	45.3025
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.83912
PM7_Total_Energy_ev	-2311.10284
PM7_Electronic_Energy_ev	-11836.51308
PM7_Dipole_Debye	5.14361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	205.27
PM7_COSMO_Volue_cubic_ang	226.08
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	9.999
PM7_Global_Hardness_ev	4.9995
PM7_Global_Softness_ev	0.2000200020002
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.249875
PM7_Electrophilicity_ev	2.3191359385938592
OPENEYE_Name	(3~{S})-3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethyl-butane
SMILES	CC(C(C)(C)C)OP(=O)(C)F
Canonical_SMILES	C[C@@H](C(C)(C)C)O[P@@](=O)(F)C
InChI	1/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3
InChI_3D	1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3/t6-,11+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9,11/E:(2,3,4)/rA:27cCCCCCCCOOFPHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;;s6;;s5d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;/rC:;3,0,0;2,-1,0;2,1,0;1,3,0;1,0,0;2,0,0;2,2,0;1,1,0;0,2,0;1,2,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,3,0;.5,3,0;1,3.5,0;1,-.5,0;
Duplicates	ChEBI9195_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9195_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9195_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9195_s0.sdf