CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111555_s0_p7 (12601)

Formula C₄H₁₀F₂NO₃P

MW 189.1

InChIKey LRJYUBWOCIHSCA-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP -0.9178

PSA 94.98

MR 36.3962

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.67146

PM7_Total_Energy_ev -2806.02743

PM7_Electronic_Energy_ev -12387.5899

PM7_Dipole_Debye 4.81618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev 1.134

PM7_COSMO_Area_square_ang 180.15

PM7_COSMO_Volue_cubic_ang 187.18

PM7_Electron_Affinity_ev -1.134

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 10.326

PM7_Global_Hardness_ev 5.163

PM7_Global_Softness_ev 0.1936858415649816

PM7_Chemical_Potential_ev -4.029

PM7_Electronigativity_ev 4.029

PM7_Back_Donation_Energy_ev -1.29075

PM7_Electrophilicity_ev 1.5720357350377687

OPENEYE_Name [(2~{S})-3-azaniumyl-2-hydroxy-propyl]-(difluoromethyl)phosphinate

SMILES C(C(CP(=O)(C(F)F)[O-])O)[NH3+]

Canonical_SMILES [NH3+]C[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/h7H

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

AuxInfo 1/1/N:1,2,3,4,9,10,5,7,6,8,11/E:(5,6)(9,10)/F:m/E:m/rA:21cCCCCN+OOO-FFPHHHHHHHHHH/rB:;s1s2;;s1;;s3;;s4;s4;s2s4d6s8;s1;s1;s2;s2;s3;s4;s5;s5;s7;s5;/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,.5,0;1.5,0,0;-.567,-1.25,0;1,-.5,0;

Duplicates CHEMBL111555_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p7.sdf

Formula	C₄H₁₀F₂NO₃P
MW	189.1
InChIKey	LRJYUBWOCIHSCA-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	-0.9178
PSA	94.98
MR	36.3962
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.67146
PM7_Total_Energy_ev	-2806.02743
PM7_Electronic_Energy_ev	-12387.5899
PM7_Dipole_Debye	4.81618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	1.134
PM7_COSMO_Area_square_ang	180.15
PM7_COSMO_Volue_cubic_ang	187.18
PM7_Electron_Affinity_ev	-1.134
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	10.326
PM7_Global_Hardness_ev	5.163
PM7_Global_Softness_ev	0.1936858415649816
PM7_Chemical_Potential_ev	-4.029
PM7_Electronigativity_ev	4.029
PM7_Back_Donation_Energy_ev	-1.29075
PM7_Electrophilicity_ev	1.5720357350377687
OPENEYE_Name	[(2~{S})-3-azaniumyl-2-hydroxy-propyl]-(difluoromethyl)phosphinate
SMILES	C(C(CP(=O)(C(F)F)[O-])O)[NH3+]
Canonical_SMILES	[NH3+]C[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/h7H
InChI_3D	1S/C4H10F2NO3P/c5-4(6)11(9,10)2-3(8)1-7/h3-4,8H,1-2,7H2,(H,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,5,7,6,8,11/E:(5,6)(9,10)/F:m/E:m/rA:21cCCCCN+OOO-FFPHHHHHHHHHH/rB:;s1s2;;s1;;s3;;s4;s4;s2s4d6s8;s1;s1;s2;s2;s3;s4;s5;s5;s7;s5;/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,.5,0;1.5,0,0;-.567,-1.25,0;1,-.5,0;
Duplicates	CHEMBL111555_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111555_s0_p7.sdf