CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106483_p7 (6838)

Formula C₂₀H₂₃N₂O₂

MW 323.41

InChIKey PFEJJOZKVMFZED-ZGJYJADSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.47848

PSA 46.69

MR 98.6717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.75272

PM7_Total_Energy_ev -3722.16534

PM7_Electronic_Energy_ev -28470.33933

PM7_Dipole_Debye 22.55007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.587

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 361.96

PM7_COSMO_Volue_cubic_ang 416.28

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.587

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -7.7425

PM7_Electronigativity_ev 7.7425

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 7.796372252568604

OPENEYE_Name 4-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCOCC3

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCC[NH+]1CCOCC1

InChI 1/C20H22N2O2/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-1-10-22-11-14-23-15-12-22/h2-9H,1,10-15H2/p+1/fC20H23N2O2/h22H/q+1

InChI_3D 1S/C20H22N2O2/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-1-10-22-11-14-23-15-12-22/h2-9H,1,10-15H2/p+1

AuxInfo 1/1/N:18,2,3,4,5,6,7,8,9,19,14,15,20,16,17,1,10,11,12,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;;s18;s18;t1;s14s15s19;s16s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:1.5096,-10.7342,0;1.2082,-9.03,0;2.838,-9.625,0;1.5529,-8.0858,0;3.1827,-8.6808,0;2.2406,-6.2022,0;3.8704,-6.7972,0;2.5853,-5.2579,0;4.2151,-5.8529,0;1.8525,-9.7949,0;2.5419,-7.9064,0;2.8849,-6.967,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;1.1667,-11.6736,0;.8675,-.4975,0;.8675,1.5129,0;3.9172,-4.1392,0;.7159,-9.1171,0;3.1585,-10.0088,0;1.2308,-7.7034,0;3.6755,-8.5959,0;1.7482,-6.2893,0;4.1908,-7.181,0;2.2631,-4.8756,0;4.7078,-5.768,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;

Duplicates CHEMBL106483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p7.sdf

Formula	C₂₀H₂₃N₂O₂
MW	323.41
InChIKey	PFEJJOZKVMFZED-ZGJYJADSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.47848
PSA	46.69
MR	98.6717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.75272
PM7_Total_Energy_ev	-3722.16534
PM7_Electronic_Energy_ev	-28470.33933
PM7_Dipole_Debye	22.55007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.587
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	361.96
PM7_COSMO_Volue_cubic_ang	416.28
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.587
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-7.7425
PM7_Electronigativity_ev	7.7425
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	7.796372252568604
OPENEYE_Name	4-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCOCC3
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCC[NH+]1CCOCC1
InChI	1/C20H22N2O2/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-1-10-22-11-14-23-15-12-22/h2-9H,1,10-15H2/p+1/fC20H23N2O2/h22H/q+1
InChI_3D	1S/C20H22N2O2/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-1-10-22-11-14-23-15-12-22/h2-9H,1,10-15H2/p+1
AuxInfo	1/1/N:18,2,3,4,5,6,7,8,9,19,14,15,20,16,17,1,10,11,12,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;;s18;s18;t1;s14s15s19;s16s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:1.5096,-10.7342,0;1.2082,-9.03,0;2.838,-9.625,0;1.5529,-8.0858,0;3.1827,-8.6808,0;2.2406,-6.2022,0;3.8704,-6.7972,0;2.5853,-5.2579,0;4.2151,-5.8529,0;1.8525,-9.7949,0;2.5419,-7.9064,0;2.8849,-6.967,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;1.1667,-11.6736,0;.8675,-.4975,0;.8675,1.5129,0;3.9172,-4.1392,0;.7159,-9.1171,0;3.1585,-10.0088,0;1.2308,-7.7034,0;3.6755,-8.5959,0;1.7482,-6.2893,0;4.1908,-7.181,0;2.2631,-4.8756,0;4.7078,-5.768,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;
Duplicates	CHEMBL106483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p7.sdf