CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105762_p7 (5990)

Formula C₂₂H₂₇N₂O

MW 335.47

InChIKey QJFIAPPKZLXTPP-XITXTRORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.42

logP 5.01908

PSA 37.46

MR 107.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.02234

PM7_Total_Energy_ev -3727.52358

PM7_Electronic_Energy_ev -30668.32969

PM7_Dipole_Debye 22.97585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.484

PM7_LUMO_Energy_ev -3.335

PM7_COSMO_Area_square_ang 379.68

PM7_COSMO_Volue_cubic_ang 447.41

PM7_Electron_Affinity_ev 3.335

PM7_Ionization_Energy_ev 11.484

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -7.4095

PM7_Electronigativity_ev 7.4095

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 6.737107651245552

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

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3C(CCC3C)C

Canonical_SMILES C[C@@H]1CC[C@H]([N@H+]1CCCOc1ccc(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/p+1/fC22H27N2O/h24H/q+1

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/p+1/t17-,18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.5301,11.7475,0;-.1642,10.056,0;-1.8154,10.5886,0;-.4727,9.0993,0;-2.124,9.6319,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-.8371,10.7958,0;-1.4542,8.8824,0;-1.7612,7.9307,0;-2.3783,6.0174,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;2.2261,.5435,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;-.2232,12.6992,0;.5008,1.5426,0;-2.6852,5.0656,0;.3245,10.1617,0;-2.1503,10.9599,0;-.1363,8.7295,0;-2.6131,9.5283,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.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;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;

Duplicates CHEMBL105762_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p7.sdf

Formula	C₂₂H₂₇N₂O
MW	335.47
InChIKey	QJFIAPPKZLXTPP-XITXTRORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.42
logP	5.01908
PSA	37.46
MR	107.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.02234
PM7_Total_Energy_ev	-3727.52358
PM7_Electronic_Energy_ev	-30668.32969
PM7_Dipole_Debye	22.97585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.484
PM7_LUMO_Energy_ev	-3.335
PM7_COSMO_Area_square_ang	379.68
PM7_COSMO_Volue_cubic_ang	447.41
PM7_Electron_Affinity_ev	3.335
PM7_Ionization_Energy_ev	11.484
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-7.4095
PM7_Electronigativity_ev	7.4095
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	6.737107651245552
OPENEYE_Name	4-[4-[3-[(2~{R},5~{R})-2,5-dimethylpyrrolidin-1-ium-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3C(CCC3C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([N@H+]1CCCOc1ccc(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/p+1/fC22H27N2O/h24H/q+1
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/p+1/t17-,18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.5301,11.7475,0;-.1642,10.056,0;-1.8154,10.5886,0;-.4727,9.0993,0;-2.124,9.6319,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-.8371,10.7958,0;-1.4542,8.8824,0;-1.7612,7.9307,0;-2.3783,6.0174,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;2.2261,.5435,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;-.2232,12.6992,0;.5008,1.5426,0;-2.6852,5.0656,0;.3245,10.1617,0;-2.1503,10.9599,0;-.1363,8.7295,0;-2.6131,9.5283,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.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;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;
Duplicates	CHEMBL105762_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105762_p7.sdf