CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107858_s0 (8410)

Formula C₂₁H₁₈F₃O₃P

MW 406.34

InChIKey NRZNRERLJUJPDI-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 5.72

logP 5.8339

PSA 67.34

MR 102.127

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.38229

PM7_Total_Energy_ev -5283.45502

PM7_Electronic_Energy_ev -37508.07519

PM7_Dipole_Debye 4.84533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 386.82

PM7_COSMO_Volue_cubic_ang 459.13

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.897969554426873

OPENEYE_Name [(1~{R})-2-(4-phenylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]phosphonic acid

SMILES c1ccc(cc1)c2ccc(cc2)CC(c3cccc(c3)C(F)(F)F)P(=O)(O)O

Canonical_SMILES OP(=O)([C@@H](c1cccc(c1)C(F)(F)F)Cc1ccc(cc1)c1ccccc1)O

InChI 1/C21H18F3O3P/c22-21(23,24)19-8-4-7-18(14-19)20(28(25,26)27)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14,20H,13H2,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C21H18F3O3P/c22-21(23,24)19-8-4-7-18(14-19)20(28(25,26)27)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14,20H,13H2,(H2,25,26,27)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,19,13,16,14,15,17,18,20,21,25,26,27,22,23,24,28/E:(2,3)(5,6)(9,10)(11,12)(22,23,24)(25,26,27)/F:1,2,3,4,5,6,9,10,11,12,7,8,19,13,16,14,15,17,18,20,21,25,26,27,23,24,22,28/E:(2,3)(5,6)(9,10)(11,12)(22,23,24)(25,26)/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;;d5s6;s7d8s14;s11d12;s9d13;d10s13;s16;s17s19;s18;;;;s21;s21;s21;s20d22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2513,6.1511,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;2.2513,6.1555,0;3.7552,7.0209,0;-.8675,4.5131,0;.8675,4.5131,0;2.2539,7.8906,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.75,7.0208,0;3.259,7.8951,0;0,6.0208,0;0,7.0208,0;3.7603,8.7604,0;-1,6.0208,0;-1,8.0208,0;-2,7.0208,0;4.6256,8.2591,0;2.895,9.2616,0;4.2615,9.6257,0;-1,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5,5.7174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;2.0006,5.7228,0;4.2552,7.0187,0;-1.3012,4.7618,0;1.3012,4.7618,0;2.0032,8.3232,0;-.5,6.0208,0;.5,6.0208,0;0,7.5208,0;-1.433,8.2708,0;-2.25,6.5878,0;

Duplicates CHEMBL107858_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107858_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107858_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107858_s0.sdf

Formula	C₂₁H₁₈F₃O₃P
MW	406.34
InChIKey	NRZNRERLJUJPDI-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	5.72
logP	5.8339
PSA	67.34
MR	102.127
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.38229
PM7_Total_Energy_ev	-5283.45502
PM7_Electronic_Energy_ev	-37508.07519
PM7_Dipole_Debye	4.84533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	386.82
PM7_COSMO_Volue_cubic_ang	459.13
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.897969554426873
OPENEYE_Name	[(1~{R})-2-(4-phenylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]phosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CC(c3cccc(c3)C(F)(F)F)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@@H](c1cccc(c1)C(F)(F)F)Cc1ccc(cc1)c1ccccc1)O
InChI	1/C21H18F3O3P/c22-21(23,24)19-8-4-7-18(14-19)20(28(25,26)27)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14,20H,13H2,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C21H18F3O3P/c22-21(23,24)19-8-4-7-18(14-19)20(28(25,26)27)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14,20H,13H2,(H2,25,26,27)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,19,13,16,14,15,17,18,20,21,25,26,27,22,23,24,28/E:(2,3)(5,6)(9,10)(11,12)(22,23,24)(25,26,27)/F:1,2,3,4,5,6,9,10,11,12,7,8,19,13,16,14,15,17,18,20,21,25,26,27,23,24,22,28/E:(2,3)(5,6)(9,10)(11,12)(22,23,24)(25,26)/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;;d5s6;s7d8s14;s11d12;s9d13;d10s13;s16;s17s19;s18;;;;s21;s21;s21;s20d22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2513,6.1511,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;2.2513,6.1555,0;3.7552,7.0209,0;-.8675,4.5131,0;.8675,4.5131,0;2.2539,7.8906,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.75,7.0208,0;3.259,7.8951,0;0,6.0208,0;0,7.0208,0;3.7603,8.7604,0;-1,6.0208,0;-1,8.0208,0;-2,7.0208,0;4.6256,8.2591,0;2.895,9.2616,0;4.2615,9.6257,0;-1,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5,5.7174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;2.0006,5.7228,0;4.2552,7.0187,0;-1.3012,4.7618,0;1.3012,4.7618,0;2.0032,8.3232,0;-.5,6.0208,0;.5,6.0208,0;0,7.5208,0;-1.433,8.2708,0;-2.25,6.5878,0;
Duplicates	CHEMBL107858_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107858_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107858_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107858_s0.sdf