CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106783_s0_t1 (7190)

Formula C₂₂H₁₆F₃NO₂

MW 383.37

InChIKey ZRORZOALIRLCHO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 4.401

PSA 42.09

MR 99.5517

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.30812

PM7_Total_Energy_ev -5089.95096

PM7_Electronic_Energy_ev -37794.20503

PM7_Dipole_Debye 6.91493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 377.84

PM7_COSMO_Volue_cubic_ang 438.21

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 3.033914418604651

OPENEYE_Name 3-[(1~{R})-1-benzyloxy-3-phenyl-1-(trifluoromethyl)prop-2-ynyl]-1~{H}-pyridin-2-one

SMILES C(#CC(c1ccc[nH]c1=O)(C(F)(F)F)OCc2ccccc2)c3ccccc3

Canonical_SMILES O=c1[nH]cccc1[C@@](C(F)(F)F)(C#Cc1ccccc1)OCc1ccccc1

InChI 1/C22H16F3NO2/c23-22(24,25)21(19-12-7-15-26-20(19)27,14-13-17-8-3-1-4-9-17)28-16-18-10-5-2-6-11-18/h1-12,15H,16H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H16F3NO2/c23-22(24,25)21(19-12-7-15-26-20(19)27,14-13-17-8-3-1-4-9-17)28-16-18-10-5-2-6-11-18/h1-12,15H,16H2,(H,26,27)/t21-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,20,16,17,18,19,21,22,26,27,28,23,24,25/E:(3,4)(5,6)(8,9)(10,11)(23,24,25)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d9;s1d10s11;d12s13;d14;s18;s17;s2s18;s21;s15s19;d19;s20s21;s22;s22;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s23;/rC:2.7353,1.7268,0;2.2341,.8615,0;4.2443,4.3317,0;-.7787,-4.3393,0;3.2443,4.3361,0;4.7456,3.4664,0;.2213,-4.3436,0;-1.28,-3.4739,0;-.8675,.4975,0;2.7404,3.4663,0;4.2417,2.5966,0;.7252,-3.4738,0;-.7761,-2.6041,0;;-.8675,1.5027,0;3.2366,2.5921,0;.229,-2.5997,0;.8675,.4975,0;.8675,1.5027,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;4.4949,4.7644,0;-1.0293,-4.7719,0;2.9955,4.7698,0;5.2456,3.4664,0;.4701,-4.7773,0;-1.78,-3.4739,0;-1.3001,.2469,0;2.2404,3.4685,0;4.4924,2.164,0;1.2252,-3.476,0;-1.0268,-2.1715,0;0,-.5,0;-1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;0,2.5104,0;

Duplicates CHEMBL106783_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106783_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106783_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106783_s0_t1.sdf

Formula	C₂₂H₁₆F₃NO₂
MW	383.37
InChIKey	ZRORZOALIRLCHO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	4.401
PSA	42.09
MR	99.5517
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.30812
PM7_Total_Energy_ev	-5089.95096
PM7_Electronic_Energy_ev	-37794.20503
PM7_Dipole_Debye	6.91493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	377.84
PM7_COSMO_Volue_cubic_ang	438.21
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	3.033914418604651
OPENEYE_Name	3-[(1~{R})-1-benzyloxy-3-phenyl-1-(trifluoromethyl)prop-2-ynyl]-1~{H}-pyridin-2-one
SMILES	C(#CC(c1ccc[nH]c1=O)(C(F)(F)F)OCc2ccccc2)c3ccccc3
Canonical_SMILES	O=c1[nH]cccc1[C@@](C(F)(F)F)(C#Cc1ccccc1)OCc1ccccc1
InChI	1/C22H16F3NO2/c23-22(24,25)21(19-12-7-15-26-20(19)27,14-13-17-8-3-1-4-9-17)28-16-18-10-5-2-6-11-18/h1-12,15H,16H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H16F3NO2/c23-22(24,25)21(19-12-7-15-26-20(19)27,14-13-17-8-3-1-4-9-17)28-16-18-10-5-2-6-11-18/h1-12,15H,16H2,(H,26,27)/t21-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,20,16,17,18,19,21,22,26,27,28,23,24,25/E:(3,4)(5,6)(8,9)(10,11)(23,24,25)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d9;s1d10s11;d12s13;d14;s18;s17;s2s18;s21;s15s19;d19;s20s21;s22;s22;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s23;/rC:2.7353,1.7268,0;2.2341,.8615,0;4.2443,4.3317,0;-.7787,-4.3393,0;3.2443,4.3361,0;4.7456,3.4664,0;.2213,-4.3436,0;-1.28,-3.4739,0;-.8675,.4975,0;2.7404,3.4663,0;4.2417,2.5966,0;.7252,-3.4738,0;-.7761,-2.6041,0;;-.8675,1.5027,0;3.2366,2.5921,0;.229,-2.5997,0;.8675,.4975,0;.8675,1.5027,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;4.4949,4.7644,0;-1.0293,-4.7719,0;2.9955,4.7698,0;5.2456,3.4664,0;.4701,-4.7773,0;-1.78,-3.4739,0;-1.3001,.2469,0;2.2404,3.4685,0;4.4924,2.164,0;1.2252,-3.476,0;-1.0268,-2.1715,0;0,-.5,0;-1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;0,2.5104,0;
Duplicates	CHEMBL106783_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106783_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106783_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106783_s0_t1.sdf