CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106955_p7 (7388)

Formula C₁₈H₂₇F₂N₂O

MW 325.42

InChIKey XWNZCHYKJHAFAX-BWJBCZRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.2382

PSA 24.75

MR 92.9567

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.71023

PM7_Total_Energy_ev -4168.52814

PM7_Electronic_Energy_ev -32117.12887

PM7_Dipole_Debye 16.3154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.077

PM7_LUMO_Energy_ev -3.315

PM7_COSMO_Area_square_ang 349.38

PM7_COSMO_Volue_cubic_ang 419.87

PM7_Electron_Affinity_ev 3.315

PM7_Ionization_Energy_ev 12.077

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -7.696

PM7_Electronigativity_ev 7.696

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 6.759691394658754

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

SMILES c1cc(c(cc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C)F)F

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(c(c1)F)F)C)C[NH+]1CCCC1)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/p+1/fC18H27F2N2O/h22H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:.4627,7.5502,0;1.2015,8.2242,0;1.6284,6.265,0;.6713,6.5722,0;2.1586,7.917,0;2.3769,6.9359,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;.3497,3.946,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;2.8973,8.591,0;3.3291,6.6303,0;-.0134,7.703,0;1.095,8.7127,0;1.7327,5.776,0;.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;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;-3.0561,4.7303,0;-2.3144,5.401,0;-3.0206,5.4365,0;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL106955_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p7.sdf

Formula	C₁₈H₂₇F₂N₂O
MW	325.42
InChIKey	XWNZCHYKJHAFAX-BWJBCZRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.2382
PSA	24.75
MR	92.9567
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.71023
PM7_Total_Energy_ev	-4168.52814
PM7_Electronic_Energy_ev	-32117.12887
PM7_Dipole_Debye	16.3154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.077
PM7_LUMO_Energy_ev	-3.315
PM7_COSMO_Area_square_ang	349.38
PM7_COSMO_Volue_cubic_ang	419.87
PM7_Electron_Affinity_ev	3.315
PM7_Ionization_Energy_ev	12.077
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-7.696
PM7_Electronigativity_ev	7.696
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	6.759691394658754
OPENEYE_Name	2-(3,4-difluorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C)F)F
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(c(c1)F)F)C)C[NH+]1CCCC1)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/p+1/fC18H27F2N2O/h22H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:.4627,7.5502,0;1.2015,8.2242,0;1.6284,6.265,0;.6713,6.5722,0;2.1586,7.917,0;2.3769,6.9359,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;.3497,3.946,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;2.8973,8.591,0;3.3291,6.6303,0;-.0134,7.703,0;1.095,8.7127,0;1.7327,5.776,0;.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;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;-3.0561,4.7303,0;-2.3144,5.401,0;-3.0206,5.4365,0;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL106955_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106955_p7.sdf