CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111378_s0_p0 (12388)

Formula C₉H₁₃FNO₂P

MW 217.18

InChIKey NAMMMMPTLWTBHY-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.0353

PSA 86.79

MR 53.8507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.71826

PM7_Total_Energy_ev -2700.32775

PM7_Electronic_Energy_ev -14273.95314

PM7_Dipole_Debye 3.73237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 228.01

PM7_COSMO_Volue_cubic_ang 248.91

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.7999688893844783

OPENEYE_Name [(2~{S})-3-amino-2-(4-fluorophenyl)propyl]phosphinic acid

SMILES c1cc(ccc1C(CN)CP(=O)O)F

Canonical_SMILES NC[C@H](c1ccc(cc1)F)C[P@H](=O)O

InChI 1/C9H13FNO2P/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8,14H,5-6,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H13FNO2P/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8,14H,5-6,11H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,9,6,13,10,11,12,14/E:(1,2)(3,4)(12,13)/F:1,2,3,4,7,8,5,9,6,13,10,12,11,14/E:(1,2)(3,4)/CRV:14.5/rA:27cCCCCCCCCCNOOFPHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s7;;;s6;s8d11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;2,-1.75,0;-2,-2.75,0;-3,-1.75,0;0,3.0104,0;-2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;2.25,-1.317,0;2.25,-2.183,0;-3.25,-2.183,0;-2,-1.25,0;

Duplicates CHEMBL111378_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111378_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111378_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111378_s0_p0.sdf

Formula	C₉H₁₃FNO₂P
MW	217.18
InChIKey	NAMMMMPTLWTBHY-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.0353
PSA	86.79
MR	53.8507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.71826
PM7_Total_Energy_ev	-2700.32775
PM7_Electronic_Energy_ev	-14273.95314
PM7_Dipole_Debye	3.73237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	228.01
PM7_COSMO_Volue_cubic_ang	248.91
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.7999688893844783
OPENEYE_Name	[(2~{S})-3-amino-2-(4-fluorophenyl)propyl]phosphinic acid
SMILES	c1cc(ccc1C(CN)CP(=O)O)F
Canonical_SMILES	NC[C@H](c1ccc(cc1)F)C[P@H](=O)O
InChI	1/C9H13FNO2P/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8,14H,5-6,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H13FNO2P/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8,14H,5-6,11H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,9,6,13,10,11,12,14/E:(1,2)(3,4)(12,13)/F:1,2,3,4,7,8,5,9,6,13,10,12,11,14/E:(1,2)(3,4)/CRV:14.5/rA:27cCCCCCCCCCNOOFPHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s7;;;s6;s8d11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;2,-1.75,0;-2,-2.75,0;-3,-1.75,0;0,3.0104,0;-2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;2.25,-1.317,0;2.25,-2.183,0;-3.25,-2.183,0;-2,-1.25,0;
Duplicates	CHEMBL111378_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111378_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111378_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111378_s0_p0.sdf