CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106579_p7 (6951)

Formula C₁₆H₂₆N₃

MW 260.4

InChIKey ADVKDZIXVYBXQX-DKYBCIKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.6591

PSA 39.12

MR 90.1434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.6294

PM7_Total_Energy_ev -2868.98735

PM7_Electronic_Energy_ev -21351.67165

PM7_Dipole_Debye 8.29722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.104

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 335.6

PM7_COSMO_Volue_cubic_ang 363.12

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 12.104

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -7.8575

PM7_Electronigativity_ev 7.8575

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 7.269552131166844

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

SMILES c1ccc(cc1)CCN2C(=[NH+]CC2)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1CCc1ccccc1

InChI 1/C16H25N3/c1-2-3-7-11-17-16-18-12-14-19(16)13-10-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,17,18)/p+1/fC16H26N3/h17-18H/q+1

InChI_3D 1S/C16H26N3/c1-2-3-7-11-17-16-18-12-14-19(16)13-10-15-8-5-4-6-9-15/h4-6,8-9,17-18H,2-3,7,10-14H2,1H3

AuxInfo 1/1/N:10,12,13,1,2,3,14,4,5,11,16,8,15,9,6,7,19,17,18/E:(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s11;s14;d7s8;s7s9s15;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:.493,6.553,0;1.3613,6.0568,0;-.3737,6.0542,0;1.3628,5.0516,0;-.3722,5.049,0;.4961,4.5426,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;.4976,3.5426,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;.4992,2.5426,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4923,7.053,0;1.7936,6.3081,0;-.8067,6.3041,0;1.797,4.8036,0;-.8055,4.7996,0;.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;.9976,3.5434,0;-.0024,3.5418,0;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;.9992,2.5434,0;-.0008,2.5418,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL106579_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106579_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106579_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106579_p7.sdf

Formula	C₁₆H₂₆N₃
MW	260.4
InChIKey	ADVKDZIXVYBXQX-DKYBCIKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.6591
PSA	39.12
MR	90.1434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.6294
PM7_Total_Energy_ev	-2868.98735
PM7_Electronic_Energy_ev	-21351.67165
PM7_Dipole_Debye	8.29722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.104
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	335.6
PM7_COSMO_Volue_cubic_ang	363.12
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	12.104
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-7.8575
PM7_Electronigativity_ev	7.8575
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	7.269552131166844
OPENEYE_Name	~{N}-pentyl-1-(2-phenylethyl)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CCN2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1CCc1ccccc1
InChI	1/C16H25N3/c1-2-3-7-11-17-16-18-12-14-19(16)13-10-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,17,18)/p+1/fC16H26N3/h17-18H/q+1
InChI_3D	1S/C16H26N3/c1-2-3-7-11-17-16-18-12-14-19(16)13-10-15-8-5-4-6-9-15/h4-6,8-9,17-18H,2-3,7,10-14H2,1H3
AuxInfo	1/1/N:10,12,13,1,2,3,14,4,5,11,16,8,15,9,6,7,19,17,18/E:(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s11;s14;d7s8;s7s9s15;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:.493,6.553,0;1.3613,6.0568,0;-.3737,6.0542,0;1.3628,5.0516,0;-.3722,5.049,0;.4961,4.5426,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;.4976,3.5426,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;.4992,2.5426,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4923,7.053,0;1.7936,6.3081,0;-.8067,6.3041,0;1.797,4.8036,0;-.8055,4.7996,0;.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;.9976,3.5434,0;-.0024,3.5418,0;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;.9992,2.5434,0;-.0008,2.5418,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL106579_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106579_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106579_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106579_p7.sdf