CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106483_p0 (6837)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey PFEJJOZKVMFZED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.26428

PSA 45.49

MR 97.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.68378

PM7_Total_Energy_ev -3714.96494

PM7_Electronic_Energy_ev -27307.27708

PM7_Dipole_Debye 6.44323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 370.38

PM7_COSMO_Volue_cubic_ang 409.34

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.968146473613322

OPENEYE_Name 4-[4-(3-morpholinopropoxy)phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.2127,-8.0079,0;-4.3496,-6.5079,0;-3.4821,-8.0104,0;-3.479,-6.0053,0;-2.6115,-7.5078,0;-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;-4.3467,-7.5079,0;-2.6056,-6.5027,0;-1.7396,-6.0027,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;-6.0787,-8.5079,0;.8675,-.4975,0;.8675,1.5129,0;.8675,-4.4975,0;-4.7829,-6.2585,0;-3.4828,-8.5104,0;-3.4805,-5.5053,0;-2.1793,-7.7591,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;.4278,-6.2539,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;

Duplicates CHEMBL106483_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p0.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	PFEJJOZKVMFZED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.26428
PSA	45.49
MR	97.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.68378
PM7_Total_Energy_ev	-3714.96494
PM7_Electronic_Energy_ev	-27307.27708
PM7_Dipole_Debye	6.44323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	370.38
PM7_COSMO_Volue_cubic_ang	409.34
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.968146473613322
OPENEYE_Name	4-[4-(3-morpholinopropoxy)phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.2127,-8.0079,0;-4.3496,-6.5079,0;-3.4821,-8.0104,0;-3.479,-6.0053,0;-2.6115,-7.5078,0;-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;-4.3467,-7.5079,0;-2.6056,-6.5027,0;-1.7396,-6.0027,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;-6.0787,-8.5079,0;.8675,-.4975,0;.8675,1.5129,0;.8675,-4.4975,0;-4.7829,-6.2585,0;-3.4828,-8.5104,0;-3.4805,-5.5053,0;-2.1793,-7.7591,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;.4278,-6.2539,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;
Duplicates	CHEMBL106483_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106483_p0.sdf