CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106038_p7 (6330)

Formula C₁₆H₂₆N₃O

MW 276.4

InChIKey NANIAMUABWKWDQ-RQKKVNRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

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 2.99

logP 2.8566

PSA 48.35

MR 91.3874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.62896

PM7_Total_Energy_ev -3162.49036

PM7_Electronic_Energy_ev -23661.29917

PM7_Dipole_Debye 8.96316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.968

PM7_LUMO_Energy_ev -4.37

PM7_COSMO_Area_square_ang 351.07

PM7_COSMO_Volue_cubic_ang 368.21

PM7_Electron_Affinity_ev 4.37

PM7_Ionization_Energy_ev 11.968

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -8.169

PM7_Electronigativity_ev 8.169

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 8.782911424058963

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

SMILES c1cc(ccc1C)CON2C(=[NH+]CC2)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1ccc(cc1)C

InChI 1/C16H25N3O/c1-3-4-5-10-17-16-18-11-12-19(16)20-13-15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,17,18)/p+1/fC16H26N3O/h17-18H/q+1

InChI_3D 1S/C16H26N3O/c1-3-4-5-10-17-16-18-11-12-19(16)20-13-15-8-6-14(2)7-9-15/h6-9,17-18H,3-5,10-13H2,1-2H3

AuxInfo 1/1/N:11,10,13,14,15,1,2,3,4,16,8,9,12,5,6,7,19,17,18,20/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s5;;s6;s11;s13;s14;s15;d7s8;s7s9;s7s16;s12s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:-2.9784,3.5425,0;-2.1132,5.0463,0;-2.1071,3.0412,0;-1.2419,4.5451,0;-2.977,4.5425,0;-1.2344,3.54,0;1.3131,.9519,0;;-.3065,.9519,0;-3.8438,5.0412,0;5.9758,-2.0909,0;-.3676,3.0413,0;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;-3.4114,3.2924,0;-2.1147,5.5463,0;-2.1078,2.5412,0;-.81,4.797,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-3.5944,5.4746,0;-4.0931,4.6078,0;-4.2772,5.2905,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;-.617,2.6079,0;-.1183,3.4747,0;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 CHEMBL106038_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106038_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106038_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106038_p7.sdf

Formula	C₁₆H₂₆N₃O
MW	276.4
InChIKey	NANIAMUABWKWDQ-RQKKVNRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
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	2.99
logP	2.8566
PSA	48.35
MR	91.3874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.62896
PM7_Total_Energy_ev	-3162.49036
PM7_Electronic_Energy_ev	-23661.29917
PM7_Dipole_Debye	8.96316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.968
PM7_LUMO_Energy_ev	-4.37
PM7_COSMO_Area_square_ang	351.07
PM7_COSMO_Volue_cubic_ang	368.21
PM7_Electron_Affinity_ev	4.37
PM7_Ionization_Energy_ev	11.968
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-8.169
PM7_Electronigativity_ev	8.169
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	8.782911424058963
OPENEYE_Name	~{N}-pentyl-1-(p-tolylmethoxy)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1cc(ccc1C)CON2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1ccc(cc1)C
InChI	1/C16H25N3O/c1-3-4-5-10-17-16-18-11-12-19(16)20-13-15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,17,18)/p+1/fC16H26N3O/h17-18H/q+1
InChI_3D	1S/C16H26N3O/c1-3-4-5-10-17-16-18-11-12-19(16)20-13-15-8-6-14(2)7-9-15/h6-9,17-18H,3-5,10-13H2,1-2H3
AuxInfo	1/1/N:11,10,13,14,15,1,2,3,4,16,8,9,12,5,6,7,19,17,18,20/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s5;;s6;s11;s13;s14;s15;d7s8;s7s9;s7s16;s12s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:-2.9784,3.5425,0;-2.1132,5.0463,0;-2.1071,3.0412,0;-1.2419,4.5451,0;-2.977,4.5425,0;-1.2344,3.54,0;1.3131,.9519,0;;-.3065,.9519,0;-3.8438,5.0412,0;5.9758,-2.0909,0;-.3676,3.0413,0;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;-3.4114,3.2924,0;-2.1147,5.5463,0;-2.1078,2.5412,0;-.81,4.797,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-3.5944,5.4746,0;-4.0931,4.6078,0;-4.2772,5.2905,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;-.617,2.6079,0;-.1183,3.4747,0;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	CHEMBL106038_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106038_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106038_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106038_p7.sdf