CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106360_p0 (6691)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey WLKVBEXDNJVCGD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.0921

PSA 57.09

MR 97.5477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.4745

PM7_Total_Energy_ev -3640.88401

PM7_Electronic_Energy_ev -28507.07043

PM7_Dipole_Debye 2.46043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 327.37

PM7_COSMO_Volue_cubic_ang 391.92

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 2.114519858989424

OPENEYE_Name 4-[2-[(1-benzyloxy-4,5-dihydroimidazol-2-yl)amino]ethyl]phenol

SMILES c1ccc(cc1)CON2C(=NCC2)NCCc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)CCNC1=NCCN1OCc1ccccc1

InChI 1/C18H21N3O2/c22-17-8-6-15(7-9-17)10-11-19-18-20-12-13-21(18)23-14-16-4-2-1-3-5-16/h1-9,22H,10-14H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H21N3O2/c22-17-8-6-15(7-9-17)10-11-19-18-20-12-13-21(18)23-14-16-4-2-1-3-5-16/h1-9,22H,10-14H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,16,18,14,15,17,10,11,12,13,21,19,20,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s14;s10;s11;s16;d13s14;s13s15;s13s18;s12;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;4.2793,-1.728,0;5.4419,-.4402,0;5.0254,-2.4016,0;6.188,-1.1138,0;4.4913,-.7507,0;2.2297,3.5452,0;5.9836,-2.0979,0;1.3131,.9519,0;;-.3065,.9519,0;3.7491,-.0806,0;1.3644,3.0439,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;6.7258,-2.768,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;3.8033,-1.8812,0;5.5458,.0489,0;4.9193,-2.8902,0;6.6633,-.9585,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.0841,.2905,0;3.414,-.4517,0;1.6151,2.6113,0;1.1138,3.4766,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;6.6212,-3.2569,0;

Duplicates CHEMBL106360_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p0.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	WLKVBEXDNJVCGD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.0921
PSA	57.09
MR	97.5477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.4745
PM7_Total_Energy_ev	-3640.88401
PM7_Electronic_Energy_ev	-28507.07043
PM7_Dipole_Debye	2.46043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	327.37
PM7_COSMO_Volue_cubic_ang	391.92
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	2.114519858989424
OPENEYE_Name	4-[2-[(1-benzyloxy-4,5-dihydroimidazol-2-yl)amino]ethyl]phenol
SMILES	c1ccc(cc1)CON2C(=NCC2)NCCc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)CCNC1=NCCN1OCc1ccccc1
InChI	1/C18H21N3O2/c22-17-8-6-15(7-9-17)10-11-19-18-20-12-13-21(18)23-14-16-4-2-1-3-5-16/h1-9,22H,10-14H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H21N3O2/c22-17-8-6-15(7-9-17)10-11-19-18-20-12-13-21(18)23-14-16-4-2-1-3-5-16/h1-9,22H,10-14H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,16,18,14,15,17,10,11,12,13,21,19,20,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s14;s10;s11;s16;d13s14;s13s15;s13s18;s12;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;4.2793,-1.728,0;5.4419,-.4402,0;5.0254,-2.4016,0;6.188,-1.1138,0;4.4913,-.7507,0;2.2297,3.5452,0;5.9836,-2.0979,0;1.3131,.9519,0;;-.3065,.9519,0;3.7491,-.0806,0;1.3644,3.0439,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;6.7258,-2.768,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;3.8033,-1.8812,0;5.5458,.0489,0;4.9193,-2.8902,0;6.6633,-.9585,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.0841,.2905,0;3.414,-.4517,0;1.6151,2.6113,0;1.1138,3.4766,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;6.6212,-3.2569,0;
Duplicates	CHEMBL106360_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p0.sdf