CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110866_p7 (11771)

Formula C₁₉H₂₄N₃O

MW 310.42

InChIKey HNKXDWDRYAOZIO-NJIXNPBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.9908

PSA 48.35

MR 101.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.74137

PM7_Total_Energy_ev -3503.25855

PM7_Electronic_Energy_ev -28618.53743

PM7_Dipole_Debye 11.03731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.729

PM7_LUMO_Energy_ev -4.402

PM7_COSMO_Area_square_ang 336.21

PM7_COSMO_Volue_cubic_ang 410.1

PM7_Electron_Affinity_ev 4.402

PM7_Ionization_Energy_ev 11.729

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -8.0655

PM7_Electronigativity_ev 8.0655

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 8.878434591237887

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

SMILES c1ccc(cc1)CCCNC2=[NH+]CCN2OCc3ccccc3

Canonical_SMILES c1ccc(cc1)CCCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C19H23N3O/c1-3-8-17(9-4-1)12-7-13-20-19-21-14-15-22(19)23-16-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,20,21)/p+1/fC19H24N3O/h20-21H/q+1

InChI_3D 1S/C19H24N3O/c1-3-8-17(9-4-1)12-7-13-20-19-21-14-15-22(19)23-16-18-10-5-2-6-11-18/h1-6,8-11,20-21H,7,12-16H2

AuxInfo 1/1/N:1,2,3,4,5,6,18,7,8,9,10,16,19,14,15,17,11,12,13,22,20,21,23/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11;s12;s16;s18;d13s14;s13s15;s13s19;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:6.7258,-2.768,0;3.9692,4.5531,0;6.9379,-1.7907,0;5.7752,-3.0785,0;3.9736,3.5531,0;3.1038,5.0543,0;6.1918,-1.1171,0;5.0291,-2.4049,0;3.1039,3.0492,0;2.2341,4.5504,0;5.2336,-1.4208,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;4.4913,-.7507,0;1.3644,3.0439,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;7.0969,-3.1031,0;4.4018,4.8038,0;7.4138,-1.6375,0;5.6713,-3.5676,0;4.4074,3.3044,0;3.1038,5.5543,0;6.2978,-.6285,0;4.5538,-2.5602,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8264,-.3796,0;4.1563,-1.1218,0;1.6151,2.6113,0;1.1138,3.4766,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL110866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p7.sdf

Formula	C₁₉H₂₄N₃O
MW	310.42
InChIKey	HNKXDWDRYAOZIO-NJIXNPBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.9908
PSA	48.35
MR	101.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.74137
PM7_Total_Energy_ev	-3503.25855
PM7_Electronic_Energy_ev	-28618.53743
PM7_Dipole_Debye	11.03731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.729
PM7_LUMO_Energy_ev	-4.402
PM7_COSMO_Area_square_ang	336.21
PM7_COSMO_Volue_cubic_ang	410.1
PM7_Electron_Affinity_ev	4.402
PM7_Ionization_Energy_ev	11.729
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-8.0655
PM7_Electronigativity_ev	8.0655
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	8.878434591237887
OPENEYE_Name	1-benzyloxy-~{N}-(3-phenylpropyl)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CCCNC2=[NH+]CCN2OCc3ccccc3
Canonical_SMILES	c1ccc(cc1)CCCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C19H23N3O/c1-3-8-17(9-4-1)12-7-13-20-19-21-14-15-22(19)23-16-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,20,21)/p+1/fC19H24N3O/h20-21H/q+1
InChI_3D	1S/C19H24N3O/c1-3-8-17(9-4-1)12-7-13-20-19-21-14-15-22(19)23-16-18-10-5-2-6-11-18/h1-6,8-11,20-21H,7,12-16H2
AuxInfo	1/1/N:1,2,3,4,5,6,18,7,8,9,10,16,19,14,15,17,11,12,13,22,20,21,23/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11;s12;s16;s18;d13s14;s13s15;s13s19;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:6.7258,-2.768,0;3.9692,4.5531,0;6.9379,-1.7907,0;5.7752,-3.0785,0;3.9736,3.5531,0;3.1038,5.0543,0;6.1918,-1.1171,0;5.0291,-2.4049,0;3.1039,3.0492,0;2.2341,4.5504,0;5.2336,-1.4208,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;4.4913,-.7507,0;1.3644,3.0439,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;7.0969,-3.1031,0;4.4018,4.8038,0;7.4138,-1.6375,0;5.6713,-3.5676,0;4.4074,3.3044,0;3.1038,5.5543,0;6.2978,-.6285,0;4.5538,-2.5602,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8264,-.3796,0;4.1563,-1.1218,0;1.6151,2.6113,0;1.1138,3.4766,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL110866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p7.sdf