CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110618_p7 (11479)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey CBAHFDBCPLZVNL-JMCGCWTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.5748

PSA 57.58

MR 102.379

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.5583

PM7_Total_Energy_ev -3797.78434

PM7_Electronic_Energy_ev -30567.9627

PM7_Dipole_Debye 11.83242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.787

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 361.38

PM7_COSMO_Volue_cubic_ang 427.26

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 11.787

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -8.0235

PM7_Electronigativity_ev 8.0235

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 8.552750398565166

OPENEYE_Name 1-benzyloxy-~{N}-(2-benzyloxyethyl)-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)COCCNC2=[NH+]CCN2OCc3ccccc3

Canonical_SMILES c1ccc(cc1)COCCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C19H23N3O2/c1-3-7-17(8-4-1)15-23-14-12-21-19-20-11-13-22(19)24-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,20,21)/p+1/fC19H24N3O2/h20-21H/q+1

InChI_3D 1S/C19H24N3O2/c1-3-7-17(8-4-1)15-23-14-12-21-19-20-11-13-22(19)24-16-18-9-5-2-6-10-18/h1-10,20-21H,11-16H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,18,15,19,16,17,11,12,13,20,22,21,23,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11;s12;;s18;d13s14;s13s15;s13s18;s16s19;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s20;/rC:7.4681,-3.4381,0;3.9692,4.5531,0;7.6801,-2.4608,0;6.5175,-3.7487,0;3.9736,3.5531,0;3.1038,5.0543,0;6.934,-1.7872,0;5.7714,-3.0751,0;3.1039,3.0492,0;2.2341,4.5504,0;5.9758,-2.0909,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.2336,-1.4208,0;1.3644,3.0439,0;3.0068,.5895,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.4913,-.7507,0;.4992,2.5426,0;7.8392,-3.7732,0;4.4018,4.8038,0;8.1561,-2.3077,0;6.4136,-4.2377,0;4.4074,3.3044,0;3.1038,5.5543,0;7.0401,-1.2986,0;5.2961,-3.2303,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.5686,-1.0497,0;4.8985,-1.7919,0;1.6151,2.6113,0;1.1138,3.4766,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL110618_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110618_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110618_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110618_p7.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	CBAHFDBCPLZVNL-JMCGCWTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.5748
PSA	57.58
MR	102.379
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.5583
PM7_Total_Energy_ev	-3797.78434
PM7_Electronic_Energy_ev	-30567.9627
PM7_Dipole_Debye	11.83242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.787
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	361.38
PM7_COSMO_Volue_cubic_ang	427.26
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	11.787
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-8.0235
PM7_Electronigativity_ev	8.0235
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	8.552750398565166
OPENEYE_Name	1-benzyloxy-~{N}-(2-benzyloxyethyl)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)COCCNC2=[NH+]CCN2OCc3ccccc3
Canonical_SMILES	c1ccc(cc1)COCCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C19H23N3O2/c1-3-7-17(8-4-1)15-23-14-12-21-19-20-11-13-22(19)24-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,20,21)/p+1/fC19H24N3O2/h20-21H/q+1
InChI_3D	1S/C19H24N3O2/c1-3-7-17(8-4-1)15-23-14-12-21-19-20-11-13-22(19)24-16-18-9-5-2-6-10-18/h1-10,20-21H,11-16H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,18,15,19,16,17,11,12,13,20,22,21,23,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11;s12;;s18;d13s14;s13s15;s13s18;s16s19;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s20;/rC:7.4681,-3.4381,0;3.9692,4.5531,0;7.6801,-2.4608,0;6.5175,-3.7487,0;3.9736,3.5531,0;3.1038,5.0543,0;6.934,-1.7872,0;5.7714,-3.0751,0;3.1039,3.0492,0;2.2341,4.5504,0;5.9758,-2.0909,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.2336,-1.4208,0;1.3644,3.0439,0;3.0068,.5895,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.4913,-.7507,0;.4992,2.5426,0;7.8392,-3.7732,0;4.4018,4.8038,0;8.1561,-2.3077,0;6.4136,-4.2377,0;4.4074,3.3044,0;3.1038,5.5543,0;7.0401,-1.2986,0;5.2961,-3.2303,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.5686,-1.0497,0;4.8985,-1.7919,0;1.6151,2.6113,0;1.1138,3.4766,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL110618_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110618_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110618_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110618_p7.sdf