CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03113 (3396)

Formula C₃H₆FO₆P

MW 188.05

InChIKey BNOCDEBUFVJMQI-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -0.4816

PSA 113.87

MR 30.4299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.80062

PM7_Total_Energy_ev -2865.61487

PM7_Electronic_Energy_ev -12081.27215

PM7_Dipole_Debye 2.30404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 171.6

PM7_COSMO_Volue_cubic_ang 171.74

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 3.2278968817204303

OPENEYE_Name (2~{R})-3-fluoro-2-phosphonooxy-propanoic acid

SMILES C(=O)(C(CF)OP(=O)(O)O)O

Canonical_SMILES FC[C@@H](C(=O)O)OP(=O)(O)O

InChI 1/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,10,4,6,5,7,8,9,11/E:(5,6)(7,8,9)/F:2,3,1,10,6,4,7,8,5,9,11/E:(7,8)/rA:17cCCCOOOOOOFPHHHHHH/rB:;s1s2;d1;;s1;;;s3;s2;d5s7s8s9;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-3.0981,.634,0;-.5,.866,0;-2.7321,-.7321,0;-1.7321,1,0;-1.366,-.366,0;-1.5,-2.5981,0;-2.2321,.134,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.067,-1.116,0;-.25,1.299,0;-3.2321,-.7321,0;-1.9821,1.433,0;

Duplicates DB03113

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03113.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03113.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03113.sdf

Formula	C₃H₆FO₆P
MW	188.05
InChIKey	BNOCDEBUFVJMQI-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-0.4816
PSA	113.87
MR	30.4299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.80062
PM7_Total_Energy_ev	-2865.61487
PM7_Electronic_Energy_ev	-12081.27215
PM7_Dipole_Debye	2.30404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	171.6
PM7_COSMO_Volue_cubic_ang	171.74
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	3.2278968817204303
OPENEYE_Name	(2~{R})-3-fluoro-2-phosphonooxy-propanoic acid
SMILES	C(=O)(C(CF)OP(=O)(O)O)O
Canonical_SMILES	FC[C@@H](C(=O)O)OP(=O)(O)O
InChI	1/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,10,4,6,5,7,8,9,11/E:(5,6)(7,8,9)/F:2,3,1,10,6,4,7,8,5,9,11/E:(7,8)/rA:17cCCCOOOOOOFPHHHHHH/rB:;s1s2;d1;;s1;;;s3;s2;d5s7s8s9;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-3.0981,.634,0;-.5,.866,0;-2.7321,-.7321,0;-1.7321,1,0;-1.366,-.366,0;-1.5,-2.5981,0;-2.2321,.134,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.067,-1.116,0;-.25,1.299,0;-3.2321,-.7321,0;-1.9821,1.433,0;
Duplicates	DB03113
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03113.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03113.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03113.sdf