CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110406_p0 (11248)

Formula C₁₅H₂₄N₄O

MW 276.38

InChIKey CPLMEJRCHBVXBE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.5343

PSA 48.89

MR 88.2604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.45597

PM7_Total_Energy_ev -3203.95706

PM7_Electronic_Energy_ev -23338.57695

PM7_Dipole_Debye 4.56513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 341.56

PM7_COSMO_Volue_cubic_ang 364.1

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.2870524972985953

OPENEYE_Name ~{N}'-(1-benzyloxy-4,5-dihydroimidazol-2-yl)-~{N}-propyl-ethane-1,2-diamine

SMILES c1ccc(cc1)CON2C(=NCC2)NCCNCCC

Canonical_SMILES CCCNCCNC1=NCCN1OCc1ccccc1

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)/f/h17H

InChI_3D 1S/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)

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:44nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5899,-3.7494,0;1.3644,3.0439,0;2.2821,-2.7979,0;1.9743,-1.8464,0;3.0068,.5895,0;2.3367,-.1527,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;1.6666,-.895,0;.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;2.1141,-3.9032,0;3.0656,-3.5955,0;2.7437,-4.2251,0;1.6151,2.6113,0;1.1138,3.4766,0;2.7578,-2.644,0;1.8064,-2.9518,0;2.4501,-1.6926,0;1.4986,-2.0003,0;3.3419,.9607,0;3.3779,.2545,0;1.9656,.1823,0;2.7078,-.4878,0;2.3692,1.7486,0;1.1777,-.7904,0;

Duplicates CHEMBL110406_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p0.sdf

Formula	C₁₅H₂₄N₄O
MW	276.38
InChIKey	CPLMEJRCHBVXBE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.5343
PSA	48.89
MR	88.2604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.45597
PM7_Total_Energy_ev	-3203.95706
PM7_Electronic_Energy_ev	-23338.57695
PM7_Dipole_Debye	4.56513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	341.56
PM7_COSMO_Volue_cubic_ang	364.1
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.2870524972985953
OPENEYE_Name	~{N}'-(1-benzyloxy-4,5-dihydroimidazol-2-yl)-~{N}-propyl-ethane-1,2-diamine
SMILES	c1ccc(cc1)CON2C(=NCC2)NCCNCCC
Canonical_SMILES	CCCNCCNC1=NCCN1OCc1ccccc1
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)/f/h17H
InChI_3D	1S/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)
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:44nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5899,-3.7494,0;1.3644,3.0439,0;2.2821,-2.7979,0;1.9743,-1.8464,0;3.0068,.5895,0;2.3367,-.1527,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;1.6666,-.895,0;.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;2.1141,-3.9032,0;3.0656,-3.5955,0;2.7437,-4.2251,0;1.6151,2.6113,0;1.1138,3.4766,0;2.7578,-2.644,0;1.8064,-2.9518,0;2.4501,-1.6926,0;1.4986,-2.0003,0;3.3419,.9607,0;3.3779,.2545,0;1.9656,.1823,0;2.7078,-.4878,0;2.3692,1.7486,0;1.1777,-.7904,0;
Duplicates	CHEMBL110406_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110406_p0.sdf