CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106360_p7 (6692)

Formula C₁₈H₂₂N₃O₂

MW 312.39

InChIKey WLKVBEXDNJVCGD-TYUPXFLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.3063

PSA 68.58

MR 98.5104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.95904

PM7_Total_Energy_ev -3648.68806

PM7_Electronic_Energy_ev -29201.28463

PM7_Dipole_Debye 9.54157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.6

PM7_LUMO_Energy_ev -4.351

PM7_COSMO_Area_square_ang 323.41

PM7_COSMO_Volue_cubic_ang 399.78

PM7_Electron_Affinity_ev 4.351

PM7_Ionization_Energy_ev 11.6

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -7.9755

PM7_Electronigativity_ev 7.9755

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 8.774810353152159

OPENEYE_Name 4-[2-[(1-benzyloxy-4,5-dihydroimidazol-3-ium-2-yl)amino]ethyl]phenol

SMILES c1ccc(cc1)CON2C(=[NH+]CC2)NCCc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)CCNC1=[NH]CCN1OCc1ccccc1

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)/p+1/fC18H22N3O2/h19-20H/q+1

InChI_3D 1S/C18H22N3O2/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/h1-9,19-20,22H,10-14H2

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:45nCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;1.2948,-.4048,0;

Duplicates CHEMBL106360_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p7.sdf

Formula	C₁₈H₂₂N₃O₂
MW	312.39
InChIKey	WLKVBEXDNJVCGD-TYUPXFLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.3063
PSA	68.58
MR	98.5104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.95904
PM7_Total_Energy_ev	-3648.68806
PM7_Electronic_Energy_ev	-29201.28463
PM7_Dipole_Debye	9.54157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.6
PM7_LUMO_Energy_ev	-4.351
PM7_COSMO_Area_square_ang	323.41
PM7_COSMO_Volue_cubic_ang	399.78
PM7_Electron_Affinity_ev	4.351
PM7_Ionization_Energy_ev	11.6
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-7.9755
PM7_Electronigativity_ev	7.9755
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	8.774810353152159
OPENEYE_Name	4-[2-[(1-benzyloxy-4,5-dihydroimidazol-3-ium-2-yl)amino]ethyl]phenol
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCCc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)CCNC1=[NH]CCN1OCc1ccccc1
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)/p+1/fC18H22N3O2/h19-20H/q+1
InChI_3D	1S/C18H22N3O2/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/h1-9,19-20,22H,10-14H2
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:45nCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;1.2948,-.4048,0;
Duplicates	CHEMBL106360_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106360_p7.sdf