CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104714 (4906)

Formula C₁₅H₂₄N₄O₂

MW 292.38

InChIKey DJLCTLDJXDUKGX-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.4594

PSA 97.19

MR 83.974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.50816

PM7_Total_Energy_ev -3502.01429

PM7_Electronic_Energy_ev -26327.98472

PM7_Dipole_Debye 1.32637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 335.52

PM7_COSMO_Volue_cubic_ang 371.19

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.300969581177037

OPENEYE_Name (2~{R},3~{R})-3-(4-aminoimidazo[4,5-c]pyridin-1-yl)nonane-1,2-diol

SMILES c1cnc(c2c1n(cn2)C(CCCCCC)C(CO)O)N

Canonical_SMILES CCCCCC[C@@H](n1cnc2c1ccnc2N)[C@H](CO)O

InChI 1/C15H24N4O2/c1-2-3-4-5-6-11(13(21)9-20)19-10-18-14-12(19)7-8-17-15(14)16/h7-8,10-11,13,20-21H,2-6,9H2,1H3,(H2,16,17)/f/h16H2

InChI_3D 1S/C15H24N4O2/c1-2-3-4-5-6-11(13(21)9-20)19-10-18-14-12(19)7-8-17-15(14)16/h7-8,10-11,13,20-21H,2-6,9H2,1H3,(H2,16,17)/t11-,13+/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,12,1,2,13,3,14,5,15,4,6,19,16,17,18,20,21/F:m/rA:45cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s4;;s7;s8;s9;s10;s11;;s12;s13s14;s2d6;d3s4;s3s5s14;s6;s13;s15;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s20;s21;/rC:.868,.5079,0;;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;-2.4716,3.8296,0;-1.5206,3.5206,0;-.5695,3.2115,0;.3815,2.9025,0;1.3325,2.5934,0;2.2836,2.2844,0;5.1367,1.3572,0;3.2346,1.9753,0;4.1857,1.6663,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.8674,-2.5037,0;6.0878,1.0482,0;4.4947,2.6173,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;-2.3171,4.3052,0;-2.6262,3.3541,0;-2.9472,3.9842,0;-1.3661,3.9961,0;-1.6751,3.0451,0;-.7241,2.736,0;-.415,3.6871,0;.227,2.427,0;.536,3.378,0;1.178,2.1179,0;1.4871,3.069,0;2.1291,1.8089,0;2.4381,2.7599,0;4.9822,.8817,0;5.2913,1.8328,0;3.3892,2.4509,0;4.0312,1.1908,0;1.3003,-2.7539,0;.4343,-2.7535,0;6.1917,.5591,0;4.9838,2.7213,0;

Duplicates CHEMBL104714

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104714.sdf

Formula	C₁₅H₂₄N₄O₂
MW	292.38
InChIKey	DJLCTLDJXDUKGX-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.4594
PSA	97.19
MR	83.974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.50816
PM7_Total_Energy_ev	-3502.01429
PM7_Electronic_Energy_ev	-26327.98472
PM7_Dipole_Debye	1.32637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	335.52
PM7_COSMO_Volue_cubic_ang	371.19
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.300969581177037
OPENEYE_Name	(2~{R},3~{R})-3-(4-aminoimidazo[4,5-c]pyridin-1-yl)nonane-1,2-diol
SMILES	c1cnc(c2c1n(cn2)C(CCCCCC)C(CO)O)N
Canonical_SMILES	CCCCCC[C@@H](n1cnc2c1ccnc2N)[C@H](CO)O
InChI	1/C15H24N4O2/c1-2-3-4-5-6-11(13(21)9-20)19-10-18-14-12(19)7-8-17-15(14)16/h7-8,10-11,13,20-21H,2-6,9H2,1H3,(H2,16,17)/f/h16H2
InChI_3D	1S/C15H24N4O2/c1-2-3-4-5-6-11(13(21)9-20)19-10-18-14-12(19)7-8-17-15(14)16/h7-8,10-11,13,20-21H,2-6,9H2,1H3,(H2,16,17)/t11-,13+/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,12,1,2,13,3,14,5,15,4,6,19,16,17,18,20,21/F:m/rA:45cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s4;;s7;s8;s9;s10;s11;;s12;s13s14;s2d6;d3s4;s3s5s14;s6;s13;s15;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s20;s21;/rC:.868,.5079,0;;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;-2.4716,3.8296,0;-1.5206,3.5206,0;-.5695,3.2115,0;.3815,2.9025,0;1.3325,2.5934,0;2.2836,2.2844,0;5.1367,1.3572,0;3.2346,1.9753,0;4.1857,1.6663,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.8674,-2.5037,0;6.0878,1.0482,0;4.4947,2.6173,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;-2.3171,4.3052,0;-2.6262,3.3541,0;-2.9472,3.9842,0;-1.3661,3.9961,0;-1.6751,3.0451,0;-.7241,2.736,0;-.415,3.6871,0;.227,2.427,0;.536,3.378,0;1.178,2.1179,0;1.4871,3.069,0;2.1291,1.8089,0;2.4381,2.7599,0;4.9822,.8817,0;5.2913,1.8328,0;3.3892,2.4509,0;4.0312,1.1908,0;1.3003,-2.7539,0;.4343,-2.7535,0;6.1917,.5591,0;4.9838,2.7213,0;
Duplicates	CHEMBL104714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104714.sdf