CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106694_s0_t0 (7085)

Formula C₂₄H₁₈F₃NO₃

MW 425.41

InChIKey LPELBZMILOQNRX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.8295

PSA 51.58

MR 108.719

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.02342

PM7_Total_Energy_ev -5656.6164

PM7_Electronic_Energy_ev -46662.57707

PM7_Dipole_Debye 4.78948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 377.19

PM7_COSMO_Volue_cubic_ang 494.07

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.903704187847979

OPENEYE_Name 3-[(1~{R})-3-cyclopropyl-1-(3-phenoxyphenoxy)-1-(trifluoromethyl)prop-2-ynyl]pyridin-2-ol

SMILES C(#CC(c1cccnc1O)(C(F)(F)F)Oc2cccc(c2)Oc3ccccc3)C4CC4

Canonical_SMILES Oc1ncccc1[C@](C(F)(F)F)(Oc1cccc(c1)Oc1ccccc1)C#CC1CC1

InChI 1/C24H18F3NO3/c25-24(26,27)23(14-13-17-11-12-17,21-10-5-15-28-22(21)29)31-20-9-4-8-19(16-20)30-18-6-2-1-3-7-18/h1-10,15-17H,11-12H2,(H,28,29)/f/h29H

InChI_3D 1S/C24H18F3NO3/c25-24(26,27)23(14-13-17-11-12-17,21-10-5-15-28-22(21)29)31-20-9-4-8-19(16-20)30-18-6-2-1-3-7-18/h1-10,15-17H,11-12H2,(H,28,29)/t23-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,9,10,11,12,8,20,21,1,2,14,13,22,16,17,18,15,19,23,24,29,30,31,25,26,27,28/E:(2,3)(6,7)(11,12)(25,26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d7;s4;d5;d6;s6;;s7;s8;d9s10;s11d13;d12s13;d15;;s20;s1s20s21;s2s15;s23;d14s19;s19;s16s17;s18s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s26;/rC:.7303,-1.7344,0;1.2315,-.8691,0;9.7611,2.578,0;9.2611,1.7119,0;9.2661,3.4469,0;5.4957,-.0107,0;-.8675,.4975,0;;8.2559,1.7148,0;8.2609,3.4498,0;5.9945,.8561,0;4.4905,-.0092,0;4.493,1.7258,0;-.8675,1.5027,0;.8675,.4975,0;7.7507,2.5838,0;5.4982,1.7243,0;3.9841,.859,0;.8675,1.5027,0;-.7122,-2.2563,0;-.5403,-3.2414,0;.229,-2.5997,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;6.0007,2.5889,0;2.2341,.8615,0;3.0994,.3603,0;2.0968,-1.3703,0;3.4634,-1.0063,0;10.2611,2.5765,0;9.5105,1.2785,0;9.518,3.8788,0;5.7457,-.4437,0;-1.3001,.2469,0;0,-.5,0;8.0059,1.2818,0;8.0135,3.8843,0;6.4945,.8554,0;4.2411,-.4426,0;4.2449,2.1599,0;-1.3012,1.7514,0;-1.2122,-2.2556,0;-.6248,-1.764,0;-.2914,-3.6751,0;-1.0105,-3.4114,0;.6114,-2.9219,0;1.7365,2.5001,0;

Duplicates CHEMBL106694_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106694_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106694_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106694_s0_t0.sdf

Formula	C₂₄H₁₈F₃NO₃
MW	425.41
InChIKey	LPELBZMILOQNRX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.8295
PSA	51.58
MR	108.719
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.02342
PM7_Total_Energy_ev	-5656.6164
PM7_Electronic_Energy_ev	-46662.57707
PM7_Dipole_Debye	4.78948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	377.19
PM7_COSMO_Volue_cubic_ang	494.07
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.903704187847979
OPENEYE_Name	3-[(1~{R})-3-cyclopropyl-1-(3-phenoxyphenoxy)-1-(trifluoromethyl)prop-2-ynyl]pyridin-2-ol
SMILES	C(#CC(c1cccnc1O)(C(F)(F)F)Oc2cccc(c2)Oc3ccccc3)C4CC4
Canonical_SMILES	Oc1ncccc1[C@](C(F)(F)F)(Oc1cccc(c1)Oc1ccccc1)C#CC1CC1
InChI	1/C24H18F3NO3/c25-24(26,27)23(14-13-17-11-12-17,21-10-5-15-28-22(21)29)31-20-9-4-8-19(16-20)30-18-6-2-1-3-7-18/h1-10,15-17H,11-12H2,(H,28,29)/f/h29H
InChI_3D	1S/C24H18F3NO3/c25-24(26,27)23(14-13-17-11-12-17,21-10-5-15-28-22(21)29)31-20-9-4-8-19(16-20)30-18-6-2-1-3-7-18/h1-10,15-17H,11-12H2,(H,28,29)/t23-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,9,10,11,12,8,20,21,1,2,14,13,22,16,17,18,15,19,23,24,29,30,31,25,26,27,28/E:(2,3)(6,7)(11,12)(25,26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d7;s4;d5;d6;s6;;s7;s8;d9s10;s11d13;d12s13;d15;;s20;s1s20s21;s2s15;s23;d14s19;s19;s16s17;s18s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s26;/rC:.7303,-1.7344,0;1.2315,-.8691,0;9.7611,2.578,0;9.2611,1.7119,0;9.2661,3.4469,0;5.4957,-.0107,0;-.8675,.4975,0;;8.2559,1.7148,0;8.2609,3.4498,0;5.9945,.8561,0;4.4905,-.0092,0;4.493,1.7258,0;-.8675,1.5027,0;.8675,.4975,0;7.7507,2.5838,0;5.4982,1.7243,0;3.9841,.859,0;.8675,1.5027,0;-.7122,-2.2563,0;-.5403,-3.2414,0;.229,-2.5997,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;6.0007,2.5889,0;2.2341,.8615,0;3.0994,.3603,0;2.0968,-1.3703,0;3.4634,-1.0063,0;10.2611,2.5765,0;9.5105,1.2785,0;9.518,3.8788,0;5.7457,-.4437,0;-1.3001,.2469,0;0,-.5,0;8.0059,1.2818,0;8.0135,3.8843,0;6.4945,.8554,0;4.2411,-.4426,0;4.2449,2.1599,0;-1.3012,1.7514,0;-1.2122,-2.2556,0;-.6248,-1.764,0;-.2914,-3.6751,0;-1.0105,-3.4114,0;.6114,-2.9219,0;1.7365,2.5001,0;
Duplicates	CHEMBL106694_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106694_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106694_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106694_s0_t0.sdf