CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07745 (7225)

Formula C₁₀H₁₁F₃NO₆P

MW 329.17

InChIKey YAHFSBJEYPSDPU-DNYHJGITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.8152

PSA 114.9

MR 63.0003

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.43582

PM7_Total_Energy_ev -4911.07633

PM7_Electronic_Energy_ev -27124.25097

PM7_Dipole_Debye 2.06011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 306.06

PM7_COSMO_Volue_cubic_ang 324.61

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.036

PM7_Global_Hardness_ev 4.518

PM7_Global_Softness_ev 0.2213368747233289

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.1295

PM7_Electrophilicity_ev 3.1215937361664454

OPENEYE_Name 2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl dihydrogen phosphate

SMILES c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O

InChI 1/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)/f/h14,16-17H

InChI_3D 1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,10,18,19,20,11,12,13,14,15,17,16,21/E:(1,2)(3,4)(11,12,13)(16,17,18)/F:1,2,3,4,8,9,5,6,7,10,18,19,20,11,12,14,15,13,17,16,21/E:(1,2)(3,4)(11,12,13)(16,17)/rA:32nCCCCCCCCCCNOOOOOOFFFPHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s7s8;d7;;;;s6s10;s9;s10;s10;s10;d13s14s15s17;s1;s2;s3;s4;s8;s8;s9;s9;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;.866,-3.5,0;-.866,4.2604,0;.866,-1.5,0;-.866,-1.5,0;.866,-6.5,0;-.134,-5.5,0;1.866,-5.5,0;0,3.7604,0;.866,-4.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;-.384,-5.933,0;2.116,-5.067,0;

Duplicates DB07745

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07745.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07745.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07745.sdf

Formula	C₁₀H₁₁F₃NO₆P
MW	329.17
InChIKey	YAHFSBJEYPSDPU-DNYHJGITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.8152
PSA	114.9
MR	63.0003
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.43582
PM7_Total_Energy_ev	-4911.07633
PM7_Electronic_Energy_ev	-27124.25097
PM7_Dipole_Debye	2.06011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	306.06
PM7_COSMO_Volue_cubic_ang	324.61
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.036
PM7_Global_Hardness_ev	4.518
PM7_Global_Softness_ev	0.2213368747233289
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.1295
PM7_Electrophilicity_ev	3.1215937361664454
OPENEYE_Name	2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl dihydrogen phosphate
SMILES	c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O
InChI	1/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)/f/h14,16-17H
InChI_3D	1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,10,18,19,20,11,12,13,14,15,17,16,21/E:(1,2)(3,4)(11,12,13)(16,17,18)/F:1,2,3,4,8,9,5,6,7,10,18,19,20,11,12,14,15,13,17,16,21/E:(1,2)(3,4)(11,12,13)(16,17)/rA:32nCCCCCCCCCCNOOOOOOFFFPHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s7s8;d7;;;;s6s10;s9;s10;s10;s10;d13s14s15s17;s1;s2;s3;s4;s8;s8;s9;s9;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;.866,-3.5,0;-.866,4.2604,0;.866,-1.5,0;-.866,-1.5,0;.866,-6.5,0;-.134,-5.5,0;1.866,-5.5,0;0,3.7604,0;.866,-4.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;-.384,-5.933,0;2.116,-5.067,0;
Duplicates	DB07745
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07745.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07745.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07745.sdf