CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185145 (2526905)

Formula C₂₀H₂₀F₄N₂O

MW 380.39

InChIKey QNNKREFUAQJDSC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.2847

PSA 41.99

MR 93.6182

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.88361

PM7_Total_Energy_ev -5256.94339

PM7_Electronic_Energy_ev -37506.65591

PM7_Dipole_Debye 3.80601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 366.9

PM7_COSMO_Volue_cubic_ang 431.5

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 3.0375247961207847

OPENEYE_Name ~{N}-[2-(3-pyridyl)ethyl]-4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzamide

SMILES c1cc(cnc1)CCNC(=O)c2ccc(cc2)C3C(C(CC(C3F)F)F)F

Canonical_SMILES F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)c1ccc(cc1)C(=O)NCCc1cccnc1)F

InChI 1/C20H20F4N2O/c21-15-10-16(22)19(24)17(18(15)23)13-3-5-14(6-4-13)20(27)26-9-7-12-2-1-8-25-11-12/h1-6,8,11,15-19H,7,9-10H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H20F4N2O/c21-15-10-16(22)19(24)17(18(15)23)13-3-5-14(6-4-13)20(27)26-9-7-12-2-1-8-25-11-12/h1-6,8,11,15-19H,7,9-10H2,(H,26,27)/t15-,16+,17-,18-,19+

AuxInfo 1/1/N:1,6,4,5,2,3,19,7,20,13,8,11,10,9,15,16,14,17,18,12,24,25,26,27,21,22,23/E:(3,4)(5,6)(15,16)(18,19)(21,22)(23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s10;s13;s13;s14s15;s14s16;s11;s19;d7s8;s12s20;d12;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s22;/rC:-.8675,.4975,0;6.0608,-.5075,0;5.1911,-2.0088,0;6.9306,-1.0114,0;6.0609,-2.5127,0;;-.8675,1.5027,0;.8675,1.5027,0;5.1954,-1.0088,0;6.935,-2.0165,0;.8675,.4975,0;4.3301,-.5075,0;9.1426,-4.7752,0;8.4493,-2.8937,0;9.7813,-4.0057,0;8.1523,-4.6031,0;9.4397,-3.0658,0;7.8006,-3.6615,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;10.6466,-3.5043,0;8.1567,-5.6031,0;9.4382,-2.0658,0;6.9368,-4.1653,0;-1.3001,.2469,0;6.0608,-.0075,0;4.7574,-2.2575,0;7.3632,-.7607,0;6.0587,-3.0127,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.5768,-5.0233,0;8.9733,-5.2456,0;8.6201,-2.4238,0;10.104,-4.3876,0;7.6604,-4.6931,0;9.932,-2.9787,0;7.479,-3.2786,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;

Duplicates CHEMBL5185145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185145.sdf

Formula	C₂₀H₂₀F₄N₂O
MW	380.39
InChIKey	QNNKREFUAQJDSC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.2847
PSA	41.99
MR	93.6182
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.88361
PM7_Total_Energy_ev	-5256.94339
PM7_Electronic_Energy_ev	-37506.65591
PM7_Dipole_Debye	3.80601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	366.9
PM7_COSMO_Volue_cubic_ang	431.5
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	3.0375247961207847
OPENEYE_Name	~{N}-[2-(3-pyridyl)ethyl]-4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzamide
SMILES	c1cc(cnc1)CCNC(=O)c2ccc(cc2)C3C(C(CC(C3F)F)F)F
Canonical_SMILES	F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)c1ccc(cc1)C(=O)NCCc1cccnc1)F
InChI	1/C20H20F4N2O/c21-15-10-16(22)19(24)17(18(15)23)13-3-5-14(6-4-13)20(27)26-9-7-12-2-1-8-25-11-12/h1-6,8,11,15-19H,7,9-10H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H20F4N2O/c21-15-10-16(22)19(24)17(18(15)23)13-3-5-14(6-4-13)20(27)26-9-7-12-2-1-8-25-11-12/h1-6,8,11,15-19H,7,9-10H2,(H,26,27)/t15-,16+,17-,18-,19+
AuxInfo	1/1/N:1,6,4,5,2,3,19,7,20,13,8,11,10,9,15,16,14,17,18,12,24,25,26,27,21,22,23/E:(3,4)(5,6)(15,16)(18,19)(21,22)(23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s10;s13;s13;s14s15;s14s16;s11;s19;d7s8;s12s20;d12;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s22;/rC:-.8675,.4975,0;6.0608,-.5075,0;5.1911,-2.0088,0;6.9306,-1.0114,0;6.0609,-2.5127,0;;-.8675,1.5027,0;.8675,1.5027,0;5.1954,-1.0088,0;6.935,-2.0165,0;.8675,.4975,0;4.3301,-.5075,0;9.1426,-4.7752,0;8.4493,-2.8937,0;9.7813,-4.0057,0;8.1523,-4.6031,0;9.4397,-3.0658,0;7.8006,-3.6615,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;10.6466,-3.5043,0;8.1567,-5.6031,0;9.4382,-2.0658,0;6.9368,-4.1653,0;-1.3001,.2469,0;6.0608,-.0075,0;4.7574,-2.2575,0;7.3632,-.7607,0;6.0587,-3.0127,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.5768,-5.0233,0;8.9733,-5.2456,0;8.6201,-2.4238,0;10.104,-4.3876,0;7.6604,-4.6931,0;9.932,-2.9787,0;7.479,-3.2786,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;
Duplicates	CHEMBL5185145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185145.sdf