CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106955_p0 (7387)

Formula C₁₈H₂₆F₂N₂O

MW 324.42

InChIKey XWNZCHYKJHAFAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

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 3.52

logP 3.024

PSA 23.55

MR 91.994

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.08249

PM7_Total_Energy_ev -4160.97152

PM7_Electronic_Energy_ev -31608.80796

PM7_Dipole_Debye 7.35933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 344.73

PM7_COSMO_Volue_cubic_ang 418.77

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.3691200046200045

OPENEYE_Name 2-(3,4-difluorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]acetamide

SMILES c1cc(c(cc1CC(=O)N(C)C(CN2CCCC2)C(C)C)F)F

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(c(c1)F)F)C)CN1CCCC1)C

InChI 1/C18H26F2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3

InChI_3D 1S/C18H26F2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:12,13,14,8,9,1,2,10,11,3,15,16,17,4,5,6,18,7,22,23,20,19,21/E:(1,2)(4,5)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;;s4s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-3.5062,5.2678,0;-4.5062,5.2707,0;-3.5061,3.5327,0;-3.0036,4.4033,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;-3.2562,5.7009,0;-4.7556,5.704,0;-3.2548,3.1005,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;

Duplicates CHEMBL106955_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p0.sdf

Formula	C₁₈H₂₆F₂N₂O
MW	324.42
InChIKey	XWNZCHYKJHAFAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
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	3.52
logP	3.024
PSA	23.55
MR	91.994
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.08249
PM7_Total_Energy_ev	-4160.97152
PM7_Electronic_Energy_ev	-31608.80796
PM7_Dipole_Debye	7.35933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	344.73
PM7_COSMO_Volue_cubic_ang	418.77
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.3691200046200045
OPENEYE_Name	2-(3,4-difluorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CN2CCCC2)C(C)C)F)F
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(c(c1)F)F)C)CN1CCCC1)C
InChI	1/C18H26F2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3
InChI_3D	1S/C18H26F2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:12,13,14,8,9,1,2,10,11,3,15,16,17,4,5,6,18,7,22,23,20,19,21/E:(1,2)(4,5)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;;s4s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-3.5062,5.2678,0;-4.5062,5.2707,0;-3.5061,3.5327,0;-3.0036,4.4033,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;-3.2562,5.7009,0;-4.7556,5.704,0;-3.2548,3.1005,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;
Duplicates	CHEMBL106955_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p0.sdf