CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185295 (2527069)

Formula C₁₇H₂₁F₄NO₂

MW 347.36

InChIKey RNHAIDHADRKARP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.2447

PSA 29.54

MR 82.1295

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.29873

PM7_Total_Energy_ev -5010.67372

PM7_Electronic_Energy_ev -33962.79732

PM7_Dipole_Debye 7.89995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 343.45

PM7_COSMO_Volue_cubic_ang 398.71

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.5966340414625813

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

SMILES c1cc(ccc1C(=O)N(C)CCOC)C2C(C(CC(C2F)F)F)F

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

InChI 1/C17H21F4NO2/c1-22(7-8-24-2)17(23)11-5-3-10(4-6-11)14-15(20)12(18)9-13(19)16(14)21/h3-6,12-16H,7-9H2,1-2H3

InChI_3D 1S/C17H21F4NO2/c1-22(7-8-24-2)17(23)11-5-3-10(4-6-11)14-15(20)12(18)9-13(19)16(14)21/h3-6,12-16H,7-9H2,1-2H3/t12-,13+,14-,15-,16+

AuxInfo 1/0/N:14,15,3,4,1,2,16,17,8,6,5,10,11,9,12,13,7,21,22,23,24,18,19,20/E:(3,4)(5,6)(12,13)(15,16)(18,19)(20,21)/rA:45cCCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;s8;s8;s9s10;s9s11;;;;s16;s7s14s16;d7;s15s17;s10;s11;s12;s13;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;1.2805,5.3034,0;0,3.7604,0;.2945,5.4704,0;1.628,4.3602,0;-.3475,4.7036,0;.9895,3.5839,0;1.7321,-1.75,0;-2.134,-3.25,0;.866,-3.25,0;-.134,-3.25,0;.866,-2.25,0;-.866,-2.25,0;-1.134,-3.25,0;-.573,5.9678,0;2.4911,4.8653,0;-1.2121,4.2011,0;1.8585,3.089,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2776,5.8034,0;1.7725,5.3927,0;-.4922,3.6726,0;.4632,5.941,0;1.9524,3.9797,0;-.6697,5.086,0;.8194,3.1137,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;-2.134,-3.75,0;-2.134,-2.75,0;-2.634,-3.25,0;1.366,-3.25,0;.866,-3.75,0;-.134,-3.75,0;-.134,-2.75,0;

Duplicates CHEMBL5185295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185295.sdf

Formula	C₁₇H₂₁F₄NO₂
MW	347.36
InChIKey	RNHAIDHADRKARP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.2447
PSA	29.54
MR	82.1295
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.29873
PM7_Total_Energy_ev	-5010.67372
PM7_Electronic_Energy_ev	-33962.79732
PM7_Dipole_Debye	7.89995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	343.45
PM7_COSMO_Volue_cubic_ang	398.71
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.5966340414625813
OPENEYE_Name	~{N}-(2-methoxyethyl)-~{N}-methyl-4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzamide
SMILES	c1cc(ccc1C(=O)N(C)CCOC)C2C(C(CC(C2F)F)F)F
Canonical_SMILES	COCCN(C(=O)c1ccc(cc1)[C@@H]1[C@H](F)[C@H](F)C[C@@H]([C@@H]1F)F)C
InChI	1/C17H21F4NO2/c1-22(7-8-24-2)17(23)11-5-3-10(4-6-11)14-15(20)12(18)9-13(19)16(14)21/h3-6,12-16H,7-9H2,1-2H3
InChI_3D	1S/C17H21F4NO2/c1-22(7-8-24-2)17(23)11-5-3-10(4-6-11)14-15(20)12(18)9-13(19)16(14)21/h3-6,12-16H,7-9H2,1-2H3/t12-,13+,14-,15-,16+
AuxInfo	1/0/N:14,15,3,4,1,2,16,17,8,6,5,10,11,9,12,13,7,21,22,23,24,18,19,20/E:(3,4)(5,6)(12,13)(15,16)(18,19)(20,21)/rA:45cCCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;s8;s8;s9s10;s9s11;;;;s16;s7s14s16;d7;s15s17;s10;s11;s12;s13;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;1.2805,5.3034,0;0,3.7604,0;.2945,5.4704,0;1.628,4.3602,0;-.3475,4.7036,0;.9895,3.5839,0;1.7321,-1.75,0;-2.134,-3.25,0;.866,-3.25,0;-.134,-3.25,0;.866,-2.25,0;-.866,-2.25,0;-1.134,-3.25,0;-.573,5.9678,0;2.4911,4.8653,0;-1.2121,4.2011,0;1.8585,3.089,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2776,5.8034,0;1.7725,5.3927,0;-.4922,3.6726,0;.4632,5.941,0;1.9524,3.9797,0;-.6697,5.086,0;.8194,3.1137,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;-2.134,-3.75,0;-2.134,-2.75,0;-2.634,-3.25,0;1.366,-3.25,0;.866,-3.75,0;-.134,-3.75,0;-.134,-2.75,0;
Duplicates	CHEMBL5185295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185295.sdf