CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105928_p7 (6187)

Formula C₁₆H₂₆N₃O

MW 276.4

InChIKey NAAGDQQYDUOOHV-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 154.0312

PM7_Total_Energy_ev -3162.42586

PM7_Electronic_Energy_ev -23536.48809

PM7_Dipole_Debye 7.97901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.003

PM7_LUMO_Energy_ev -4.406

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 370.85

PM7_Electron_Affinity_ev 4.406

PM7_Ionization_Energy_ev 12.003

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -8.2045

PM7_Electronigativity_ev 8.2045

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 8.86057920889825

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

SMILES c1ccc(c(c1)C)CON2C(=[NH+]CC2)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1ccccc1C

InChI 1/C16H25N3O/c1-3-4-7-10-17-16-18-11-12-19(16)20-13-15-9-6-5-8-14(15)2/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,17,18)/p+1/fC16H26N3O/h17-18H/q+1

InChI_3D 1S/C16H26N3O/c1-3-4-7-10-17-16-18-11-12-19(16)20-13-15-9-6-5-8-14(15)2/h5-6,8-9,17-18H,3-4,7,10-13H2,1-2H3

AuxInfo 1/1/N:11,10,13,14,1,2,15,3,4,16,8,9,12,5,6,7,19,17,18,20/F:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;1.3688,5.0516,0;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;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.6194,5.4843,0;1.1182,4.619,0;.9361,5.3022,0;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 CHEMBL105928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105928_p7.sdf

Formula	C₁₆H₂₆N₃O
MW	276.4
InChIKey	NAAGDQQYDUOOHV-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	154.0312
PM7_Total_Energy_ev	-3162.42586
PM7_Electronic_Energy_ev	-23536.48809
PM7_Dipole_Debye	7.97901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.003
PM7_LUMO_Energy_ev	-4.406
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	370.85
PM7_Electron_Affinity_ev	4.406
PM7_Ionization_Energy_ev	12.003
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-8.2045
PM7_Electronigativity_ev	8.2045
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	8.86057920889825
OPENEYE_Name	1-(o-tolylmethoxy)-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(c(c1)C)CON2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1ccccc1C
InChI	1/C16H25N3O/c1-3-4-7-10-17-16-18-11-12-19(16)20-13-15-9-6-5-8-14(15)2/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,17,18)/p+1/fC16H26N3O/h17-18H/q+1
InChI_3D	1S/C16H26N3O/c1-3-4-7-10-17-16-18-11-12-19(16)20-13-15-9-6-5-8-14(15)2/h5-6,8-9,17-18H,3-4,7,10-13H2,1-2H3
AuxInfo	1/1/N:11,10,13,14,1,2,15,3,4,16,8,9,12,5,6,7,19,17,18,20/F:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;1.3688,5.0516,0;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;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.6194,5.4843,0;1.1182,4.619,0;.9361,5.3022,0;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	CHEMBL105928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105928_p7.sdf