CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111555_s0_p0 (12600)

Formula C₄H₁₀F₂NO₃P

MW 189.1

InChIKey LRJYUBWOCIHSCA-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.4993

PSA 93.36

MR 35.1385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.7508

PM7_Total_Energy_ev -2806.9407

PM7_Electronic_Energy_ev -12313.9051

PM7_Dipole_Debye 5.38518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 183.72

PM7_COSMO_Volue_cubic_ang 193.59

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.491

PM7_Global_Hardness_ev 4.7455

PM7_Global_Softness_ev 0.21072595090085344

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.186375

PM7_Electrophilicity_ev 2.4636034401011484

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

SMILES C(C(CP(=O)(C(F)F)O)O)N

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

InChI 1/C4H10F2NO3P/c5-4(6)11(9,10)2-3(8)1-7/h3-4,8H,1-2,7H2,(H,9,10)/f/h9H

InChI_3D 1S/C4H10F2NO3P/c5-4(6)11(9,10)2-3(8)1-7/h3-4,8H,1-2,7H2,(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,10,5,7,6,8,11/E:(5,6)(9,10)/F:1,2,3,4,9,10,5,7,8,6,11/E:(5,6)/rA:21cCCCCNOOOFFPHHHHHHHHHH/rB:;s1s2;;s1;;s3;;s4;s4;s2s4d6s8;s1;s1;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;2,0,0;1,0,0;4,0,0;-1,0,0;3,1,0;1,1,0;3,-1,0;4,1,0;5,0,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;4,-.5,0;-1.25,-.433,0;-1.25,.433,0;.567,1.25,0;3.433,-1.25,0;

Duplicates CHEMBL111555_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p0.sdf

Formula	C₄H₁₀F₂NO₃P
MW	189.1
InChIKey	LRJYUBWOCIHSCA-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.4993
PSA	93.36
MR	35.1385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.7508
PM7_Total_Energy_ev	-2806.9407
PM7_Electronic_Energy_ev	-12313.9051
PM7_Dipole_Debye	5.38518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	183.72
PM7_COSMO_Volue_cubic_ang	193.59
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.491
PM7_Global_Hardness_ev	4.7455
PM7_Global_Softness_ev	0.21072595090085344
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.186375
PM7_Electrophilicity_ev	2.4636034401011484
OPENEYE_Name	[(2~{S})-3-amino-2-hydroxy-propyl]-(difluoromethyl)phosphinic acid
SMILES	C(C(CP(=O)(C(F)F)O)O)N
Canonical_SMILES	NC[C@@H](C[P@@](=O)(C(F)F)O)O
InChI	1/C4H10F2NO3P/c5-4(6)11(9,10)2-3(8)1-7/h3-4,8H,1-2,7H2,(H,9,10)/f/h9H
InChI_3D	1S/C4H10F2NO3P/c5-4(6)11(9,10)2-3(8)1-7/h3-4,8H,1-2,7H2,(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,5,7,6,8,11/E:(5,6)(9,10)/F:1,2,3,4,9,10,5,7,8,6,11/E:(5,6)/rA:21cCCCCNOOOFFPHHHHHHHHHH/rB:;s1s2;;s1;;s3;;s4;s4;s2s4d6s8;s1;s1;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;2,0,0;1,0,0;4,0,0;-1,0,0;3,1,0;1,1,0;3,-1,0;4,1,0;5,0,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;4,-.5,0;-1.25,-.433,0;-1.25,.433,0;.567,1.25,0;3.433,-1.25,0;
Duplicates	CHEMBL111555_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p0.sdf