CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110866_p0 (11770)

Formula C₁₉H₂₃N₃O

MW 309.41

InChIKey HNKXDWDRYAOZIO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.7766

PSA 36.86

MR 100.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.65199

PM7_Total_Energy_ev -3495.51791

PM7_Electronic_Energy_ev -28084.04215

PM7_Dipole_Debye 3.54209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 332.31

PM7_COSMO_Volue_cubic_ang 406.27

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.253335072815534

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

SMILES c1ccc(cc1)CCCNC2=NCCN2OCc3ccccc3

Canonical_SMILES c1ccc(cc1)CCCNC1=NCCN1OCc1ccccc1

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)/f/h20H

InChI_3D 1S/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)

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:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL110866_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p0.sdf

Formula	C₁₉H₂₃N₃O
MW	309.41
InChIKey	HNKXDWDRYAOZIO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.7766
PSA	36.86
MR	100.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.65199
PM7_Total_Energy_ev	-3495.51791
PM7_Electronic_Energy_ev	-28084.04215
PM7_Dipole_Debye	3.54209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	332.31
PM7_COSMO_Volue_cubic_ang	406.27
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.253335072815534
OPENEYE_Name	1-benzyloxy-~{N}-(3-phenylpropyl)-4,5-dihydroimidazol-2-amine
SMILES	c1ccc(cc1)CCCNC2=NCCN2OCc3ccccc3
Canonical_SMILES	c1ccc(cc1)CCCNC1=NCCN1OCc1ccccc1
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)/f/h20H
InChI_3D	1S/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)
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:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL110866_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110866_p0.sdf