CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108651_p7 (9273)

Formula C₂₁H₂₈N₃O

MW 338.47

InChIKey PPMCIVADQGHWNR-GFLHYURENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 6

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 4.56

logP 4.2152

PSA 48.35

MR 111.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.70998

PM7_Total_Energy_ev -3803.36008

PM7_Electronic_Energy_ev -33265.09781

PM7_Dipole_Debye 12.21711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -4.336

PM7_COSMO_Area_square_ang 361.01

PM7_COSMO_Volue_cubic_ang 448.04

PM7_Electron_Affinity_ev 4.336

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -7.964

PM7_Electronigativity_ev 7.964

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 8.741082690187431

OPENEYE_Name ~{N}-pentyl-1-[(4-phenylphenyl)methoxy]-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)c2ccc(cc2)CON3C(=[NH+]CC3)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1ccc(cc1)c1ccccc1

InChI 1/C21H27N3O/c1-2-3-7-14-22-21-23-15-16-24(21)25-17-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H,22,23)/p+1/fC21H28N3O/h22-23H/q+1

InChI_3D 1S/C21H28N3O/c1-2-3-7-14-22-21-23-15-16-24(21)25-17-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13,22-23H,2-3,7,14-17H2,1H3

AuxInfo 1/1/N:16,18,19,1,2,3,20,4,5,8,9,6,7,21,14,15,17,12,10,11,13,24,22,23,25/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;;s12;s16;s18;s19;s20;d13s14;s13s15;s13s21;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s22;/rC:6.574,6.0623,0;6.5784,5.0623,0;5.7086,6.5635,0;5.7087,4.5583,0;4.8389,6.0596,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;4.8345,5.0544,0;3.9692,4.5531,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;4.4913,-.7507,0;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;7.0066,6.313,0;7.0122,4.8136,0;5.7086,7.0635,0;5.7109,4.0583,0;4.4062,6.3102,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;4.8264,-.3796,0;4.1563,-1.1218,0;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 CHEMBL108651_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108651_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108651_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108651_p7.sdf

Formula	C₂₁H₂₈N₃O
MW	338.47
InChIKey	PPMCIVADQGHWNR-GFLHYURENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	6
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	4.56
logP	4.2152
PSA	48.35
MR	111.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.70998
PM7_Total_Energy_ev	-3803.36008
PM7_Electronic_Energy_ev	-33265.09781
PM7_Dipole_Debye	12.21711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-4.336
PM7_COSMO_Area_square_ang	361.01
PM7_COSMO_Volue_cubic_ang	448.04
PM7_Electron_Affinity_ev	4.336
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-7.964
PM7_Electronigativity_ev	7.964
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	8.741082690187431
OPENEYE_Name	~{N}-pentyl-1-[(4-phenylphenyl)methoxy]-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)c2ccc(cc2)CON3C(=[NH+]CC3)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1ccc(cc1)c1ccccc1
InChI	1/C21H27N3O/c1-2-3-7-14-22-21-23-15-16-24(21)25-17-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H,22,23)/p+1/fC21H28N3O/h22-23H/q+1
InChI_3D	1S/C21H28N3O/c1-2-3-7-14-22-21-23-15-16-24(21)25-17-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13,22-23H,2-3,7,14-17H2,1H3
AuxInfo	1/1/N:16,18,19,1,2,3,20,4,5,8,9,6,7,21,14,15,17,12,10,11,13,24,22,23,25/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;;s12;s16;s18;s19;s20;d13s14;s13s15;s13s21;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s22;/rC:6.574,6.0623,0;6.5784,5.0623,0;5.7086,6.5635,0;5.7087,4.5583,0;4.8389,6.0596,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;4.8345,5.0544,0;3.9692,4.5531,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;4.4913,-.7507,0;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;7.0066,6.313,0;7.0122,4.8136,0;5.7086,7.0635,0;5.7109,4.0583,0;4.4062,6.3102,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;4.8264,-.3796,0;4.1563,-1.1218,0;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	CHEMBL108651_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108651_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108651_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108651_p7.sdf