CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104389_s0 (4561)

Formula C₁₄H₁₂F₃O₃P

MW 316.22

InChIKey GCYWJGFNLSDOKK-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.9725

PSA 67.34

MR 71.8841

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.14813

PM7_Total_Energy_ev -4342.64936

PM7_Electronic_Energy_ev -25565.74051

PM7_Dipole_Debye 3.99179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 299.89

PM7_COSMO_Volue_cubic_ang 338.3

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 3.0986094183594184

OPENEYE_Name [(~{R})-phenyl-[4-(trifluoromethyl)phenyl]methyl]phosphonic acid

SMILES c1ccc(cc1)C(c2ccc(cc2)C(F)(F)F)P(=O)(O)O

Canonical_SMILES FC(c1ccc(cc1)[C@H](P(=O)(O)O)c1ccccc1)(F)F

InChI 1/C14H12F3O3P/c15-14(16,17)12-8-6-11(7-9-12)13(21(18,19)20)10-4-2-1-3-5-10/h1-9,13H,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C14H12F3O3P/c15-14(16,17)12-8-6-11(7-9-12)13(21(18,19)20)10-4-2-1-3-5-10/h1-9,13H,(H2,18,19,20)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17,21/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,16,17,15,21/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)(18,19)/rA:33cCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;s12;;;;s14;s14;s14;s13d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2475,2.8929,0;-2.2475,4.6279,0;-3.2527,2.8929,0;-3.2527,4.6279,0;0,2.0104,0;-1.75,3.7604,0;-3.7604,3.7604,0;0,3.7604,0;-4.7604,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;-4.7604,2.7604,0;-4.7604,4.7604,0;-5.7604,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9969,2.4603,0;-1.9969,5.0605,0;-3.5014,2.4592,0;-3.5014,5.0616,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;

Duplicates CHEMBL104389_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104389_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104389_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104389_s0.sdf

Formula	C₁₄H₁₂F₃O₃P
MW	316.22
InChIKey	GCYWJGFNLSDOKK-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.9725
PSA	67.34
MR	71.8841
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.14813
PM7_Total_Energy_ev	-4342.64936
PM7_Electronic_Energy_ev	-25565.74051
PM7_Dipole_Debye	3.99179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	299.89
PM7_COSMO_Volue_cubic_ang	338.3
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	3.0986094183594184
OPENEYE_Name	[(~{R})-phenyl-[4-(trifluoromethyl)phenyl]methyl]phosphonic acid
SMILES	c1ccc(cc1)C(c2ccc(cc2)C(F)(F)F)P(=O)(O)O
Canonical_SMILES	FC(c1ccc(cc1)[C@H](P(=O)(O)O)c1ccccc1)(F)F
InChI	1/C14H12F3O3P/c15-14(16,17)12-8-6-11(7-9-12)13(21(18,19)20)10-4-2-1-3-5-10/h1-9,13H,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C14H12F3O3P/c15-14(16,17)12-8-6-11(7-9-12)13(21(18,19)20)10-4-2-1-3-5-10/h1-9,13H,(H2,18,19,20)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17,21/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,16,17,15,21/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)(18,19)/rA:33cCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;s12;;;;s14;s14;s14;s13d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2475,2.8929,0;-2.2475,4.6279,0;-3.2527,2.8929,0;-3.2527,4.6279,0;0,2.0104,0;-1.75,3.7604,0;-3.7604,3.7604,0;0,3.7604,0;-4.7604,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;-4.7604,2.7604,0;-4.7604,4.7604,0;-5.7604,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9969,2.4603,0;-1.9969,5.0605,0;-3.5014,2.4592,0;-3.5014,5.0616,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;
Duplicates	CHEMBL104389_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104389_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104389_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104389_s0.sdf