CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105762_p0 (5989)

Formula C₂₂H₂₆N₂O

MW 334.46

InChIKey QJFIAPPKZLXTPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.42

logP 4.80488

PSA 36.26

MR 106.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.64112

PM7_Total_Energy_ev -3720.03279

PM7_Electronic_Energy_ev -29549.8542

PM7_Dipole_Debye 7.49764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 386.28

PM7_COSMO_Volue_cubic_ang 446.9

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.83633459773046

OPENEYE_Name 4-[4-[3-[(2~{R},5~{R})-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3C(CCC3C)C

Canonical_SMILES C[C@@H]1CC[C@H](N1CCCOc1ccc(cc1)c1ccc(cc1)C#N)C

InChI 1/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3

InChI_3D 1S/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3/t17-,18-/m1/s1

AuxInfo 1/0/N:18,19,20,14,15,2,3,4,5,6,7,8,9,21,22,1,16,17,10,11,12,13,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s17;;s20;s20;t1;s16s17s21;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;2.2261,.5435,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;

Duplicates CHEMBL105762_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p0.sdf

Formula	C₂₂H₂₆N₂O
MW	334.46
InChIKey	QJFIAPPKZLXTPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.42
logP	4.80488
PSA	36.26
MR	106.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.64112
PM7_Total_Energy_ev	-3720.03279
PM7_Electronic_Energy_ev	-29549.8542
PM7_Dipole_Debye	7.49764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	386.28
PM7_COSMO_Volue_cubic_ang	446.9
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.83633459773046
OPENEYE_Name	4-[4-[3-[(2~{R},5~{R})-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3C(CCC3C)C
Canonical_SMILES	C[C@@H]1CC[C@H](N1CCCOc1ccc(cc1)c1ccc(cc1)C#N)C
InChI	1/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3
InChI_3D	1S/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3/t17-,18-/m1/s1
AuxInfo	1/0/N:18,19,20,14,15,2,3,4,5,6,7,8,9,21,22,1,16,17,10,11,12,13,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s17;;s20;s20;t1;s16s17s21;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;2.2261,.5435,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;
Duplicates	CHEMBL105762_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p0.sdf