CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110406_p7 (11249)

Formula C₁₅H₂₆N₄O

MW 278.4

InChIKey CPLMEJRCHBVXBE-FARMGEJXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 0.3314

PSA 64.96

MR 90.4808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 385.47247

PM7_Total_Energy_ev -3215.88719

PM7_Electronic_Energy_ev -23427.18768

PM7_Dipole_Debye 19.24306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.151

PM7_LUMO_Energy_ev -7.085

PM7_COSMO_Area_square_ang 354.89

PM7_COSMO_Volue_cubic_ang 368.62

PM7_Electron_Affinity_ev 7.085

PM7_Ionization_Energy_ev 14.151

PM7_Energy_Gap_ev 7.066

PM7_Global_Hardness_ev 3.533

PM7_Global_Softness_ev 0.2830455703368242

PM7_Chemical_Potential_ev -10.618

PM7_Electronigativity_ev 10.618

PM7_Back_Donation_Energy_ev -0.88325

PM7_Electrophilicity_ev 15.955551089725446

OPENEYE_Name 2-[(1-benzyloxy-4,5-dihydroimidazol-3-ium-2-yl)amino]ethyl-propyl-ammonium

SMILES c1ccc(cc1)CON2C(=[NH+]CC2)NCC[NH2+]CCC

Canonical_SMILES CCC[NH2+]CCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C15H24N4O/c1-2-8-16-9-10-17-15-18-11-12-19(15)20-13-14-6-4-3-5-7-14/h3-7,16H,2,8-13H2,1H3,(H,17,18)/p+2/fC15H26N4O/h16-18H/q+2

InChI_3D 1S/C15H25N4O/c1-2-8-16-9-10-17-15-18-11-12-19(15)20-13-14-6-4-3-5-7-14/h3-7,16-18H,2,8-13H2,1H3/p+1

AuxInfo 1/1/N:10,12,1,2,3,4,5,13,15,14,8,9,11,6,7,19,18,16,17,20/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;;s14;d7s8;s7s9;s7s14;s13s15;s11s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s16;s19;/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;6.7181,-2.761,0;1.3644,3.0439,0;5.9758,-2.0909,0;5.2336,-1.4208,0;3.0068,.5895,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.4913,-.7507,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;7.0532,-2.3899,0;6.383,-3.1322,0;7.0892,-3.0961,0;1.6151,2.6113,0;1.1138,3.4766,0;6.3109,-1.7198,0;5.6408,-2.4621,0;5.5686,-1.0497,0;4.8985,-1.7919,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;4.8264,-.3796,0;1.2948,-.4048,0;4.1563,-1.1218,0;

Duplicates CHEMBL110406_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p7.sdf

Formula	C₁₅H₂₆N₄O
MW	278.4
InChIKey	CPLMEJRCHBVXBE-FARMGEJXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	0.3314
PSA	64.96
MR	90.4808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	385.47247
PM7_Total_Energy_ev	-3215.88719
PM7_Electronic_Energy_ev	-23427.18768
PM7_Dipole_Debye	19.24306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.151
PM7_LUMO_Energy_ev	-7.085
PM7_COSMO_Area_square_ang	354.89
PM7_COSMO_Volue_cubic_ang	368.62
PM7_Electron_Affinity_ev	7.085
PM7_Ionization_Energy_ev	14.151
PM7_Energy_Gap_ev	7.066
PM7_Global_Hardness_ev	3.533
PM7_Global_Softness_ev	0.2830455703368242
PM7_Chemical_Potential_ev	-10.618
PM7_Electronigativity_ev	10.618
PM7_Back_Donation_Energy_ev	-0.88325
PM7_Electrophilicity_ev	15.955551089725446
OPENEYE_Name	2-[(1-benzyloxy-4,5-dihydroimidazol-3-ium-2-yl)amino]ethyl-propyl-ammonium
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCC[NH2+]CCC
Canonical_SMILES	CCC[NH2+]CCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C15H24N4O/c1-2-8-16-9-10-17-15-18-11-12-19(15)20-13-14-6-4-3-5-7-14/h3-7,16H,2,8-13H2,1H3,(H,17,18)/p+2/fC15H26N4O/h16-18H/q+2
InChI_3D	1S/C15H25N4O/c1-2-8-16-9-10-17-15-18-11-12-19(15)20-13-14-6-4-3-5-7-14/h3-7,16-18H,2,8-13H2,1H3/p+1
AuxInfo	1/1/N:10,12,1,2,3,4,5,13,15,14,8,9,11,6,7,19,18,16,17,20/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;;s14;d7s8;s7s9;s7s14;s13s15;s11s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s16;s19;/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;6.7181,-2.761,0;1.3644,3.0439,0;5.9758,-2.0909,0;5.2336,-1.4208,0;3.0068,.5895,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.4913,-.7507,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;7.0532,-2.3899,0;6.383,-3.1322,0;7.0892,-3.0961,0;1.6151,2.6113,0;1.1138,3.4766,0;6.3109,-1.7198,0;5.6408,-2.4621,0;5.5686,-1.0497,0;4.8985,-1.7919,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;4.8264,-.3796,0;1.2948,-.4048,0;4.1563,-1.1218,0;
Duplicates	CHEMBL110406_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p7.sdf