CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107540_s0 (8057)

Formula C₁₅H₁₄F₃O₃P

MW 330.25

InChIKey SAHLSPFOTOALLV-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

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 3.85

logP 4.1669

PSA 67.34

MR 76.6911

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.13195

PM7_Total_Energy_ev -4492.64912

PM7_Electronic_Energy_ev -28105.42748

PM7_Dipole_Debye 4.77064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 308.69

PM7_COSMO_Volue_cubic_ang 360.18

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 9.061

PM7_Global_Hardness_ev 4.5305

PM7_Global_Softness_ev 0.2207261891623441

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.132625

PM7_Electrophilicity_ev 2.984791993157488

OPENEYE_Name [(1~{R})-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]phosphonic acid

SMILES c1ccc(cc1)CC(c2cccc(c2)C(F)(F)F)P(=O)(O)O

Canonical_SMILES OP(=O)([C@@H](c1cccc(c1)C(F)(F)F)Cc1ccccc1)O

InChI 1/C15H14F3O3P/c16-15(17,18)13-8-4-7-12(10-13)14(22(19,20)21)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C15H14F3O3P/c16-15(17,18)13-8-4-7-12(10-13)14(22(19,20)21)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H2,19,20,21)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,19,20,21,16,17,18,22/E:(2,3)(5,6)(16,17,18)(19,20,21)/F:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,19,20,21,17,18,16,22/E:(2,3)(5,6)(16,17,18)(19,20)/rA:36cCCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;s11s13;s12;;;;s15;s15;s15;s14d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2513,3.1407,0;-.8675,1.5027,0;.8675,1.5027,0;2.2513,3.1451,0;3.7552,4.0105,0;2.2539,4.8802,0;0,2.0104,0;1.75,4.0104,0;3.259,4.8847,0;0,3.0104,0;0,4.0104,0;3.7603,5.75,0;-1,3.0104,0;-1,5.0104,0;-2,4.0104,0;4.6256,5.2487,0;2.895,6.2512,0;4.2615,6.6153,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5,2.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0006,2.7124,0;4.2552,4.0083,0;2.0032,5.3128,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;-1.433,5.2604,0;-2.25,3.5774,0;

Duplicates CHEMBL107540_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107540_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107540_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107540_s0.sdf

Formula	C₁₅H₁₄F₃O₃P
MW	330.25
InChIKey	SAHLSPFOTOALLV-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
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	3.85
logP	4.1669
PSA	67.34
MR	76.6911
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.13195
PM7_Total_Energy_ev	-4492.64912
PM7_Electronic_Energy_ev	-28105.42748
PM7_Dipole_Debye	4.77064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	308.69
PM7_COSMO_Volue_cubic_ang	360.18
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	9.061
PM7_Global_Hardness_ev	4.5305
PM7_Global_Softness_ev	0.2207261891623441
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.132625
PM7_Electrophilicity_ev	2.984791993157488
OPENEYE_Name	[(1~{R})-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]phosphonic acid
SMILES	c1ccc(cc1)CC(c2cccc(c2)C(F)(F)F)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@@H](c1cccc(c1)C(F)(F)F)Cc1ccccc1)O
InChI	1/C15H14F3O3P/c16-15(17,18)13-8-4-7-12(10-13)14(22(19,20)21)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C15H14F3O3P/c16-15(17,18)13-8-4-7-12(10-13)14(22(19,20)21)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H2,19,20,21)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,19,20,21,16,17,18,22/E:(2,3)(5,6)(16,17,18)(19,20,21)/F:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,19,20,21,17,18,16,22/E:(2,3)(5,6)(16,17,18)(19,20)/rA:36cCCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;s11s13;s12;;;;s15;s15;s15;s14d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2513,3.1407,0;-.8675,1.5027,0;.8675,1.5027,0;2.2513,3.1451,0;3.7552,4.0105,0;2.2539,4.8802,0;0,2.0104,0;1.75,4.0104,0;3.259,4.8847,0;0,3.0104,0;0,4.0104,0;3.7603,5.75,0;-1,3.0104,0;-1,5.0104,0;-2,4.0104,0;4.6256,5.2487,0;2.895,6.2512,0;4.2615,6.6153,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5,2.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0006,2.7124,0;4.2552,4.0083,0;2.0032,5.3128,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;-1.433,5.2604,0;-2.25,3.5774,0;
Duplicates	CHEMBL107540_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107540_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107540_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107540_s0.sdf