CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110509_p7_t0 (11360)

Formula C₁₆H₁₇BrN₅O₃

MW 407.25

InChIKey LQYZXAMUFRXWQY-XQUHLRGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.4374

PSA 98.05

MR 103.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.31368

PM7_Total_Energy_ev -4224.97255

PM7_Electronic_Energy_ev -31126.3612

PM7_Dipole_Debye 10.87643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.731

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 370.84

PM7_COSMO_Volue_cubic_ang 402.77

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 11.731

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -8.0085

PM7_Electronigativity_ev 8.0085

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 8.614650402955004

OPENEYE_Name (3~{R})-6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol

SMILES c1cc(ccc1c2cn3c([nH+]2)nc4c(c3O)NCN4COCCO)Br

Canonical_SMILES OCCOCN1CNc2c1nc1[nH]c(cn1c2O)c1ccc(cc1)Br

InChI 1/C16H16BrN5O3/c17-11-3-1-10(2-4-11)12-7-22-15(24)13-14(20-16(22)19-12)21(8-18-13)9-25-6-5-23/h1-4,7,18,23-24H,5-6,8-9H2/p+1/fC16H17BrN5O3/h19H/q+1

InChI_3D 1S/C16H17BrN5O3/c17-11-3-1-10(2-4-11)12-7-22-15(24)13-14(20-16(22)19-12)21(8-18-13)9-25-6-5-23/h1-4,7,18-19,23-24H,5-6,8-9H2

AuxInfo 1/1/N:1,2,3,4,14,15,5,13,16,6,7,8,10,12,11,9,25,20,17,18,21,19,23,22,24/E:(1,2)(3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+NNNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s10;;;s14;;s8d9;s9d12;s5s9s11;s10s13;s12s13s16;s11;s14;s15s16;s7;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s20;s22;s23;s17;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;-2.5027,-.8676,0;-2.5027,.8674,0;.5942,.8178,0;-1,0,0;-3.0104,-.0001,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;.5941,-.8175,0;2.4229,-1.0029,0;1.5554,.5054,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;5.7866,-5.566,0;4.8599,-2.7127,0;-4.0104,-.0002,0;-1.2468,-1.3002,0;-1.2469,1.3001,0;-2.7514,-1.3014,0;-2.7515,1.3011,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;5.9532,-4.4604,0;5.0021,-4.7693,0;4.6932,-3.8182,0;5.6443,-3.5093,0;5.0265,-1.6071,0;4.0755,-1.916,0;4.3968,1.2844,0;1.9929,2.2586,0;6.2757,-5.67,0;.4396,-1.293,0;

Duplicates CHEMBL110509_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p7_t0.sdf

Formula	C₁₆H₁₇BrN₅O₃
MW	407.25
InChIKey	LQYZXAMUFRXWQY-XQUHLRGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.4374
PSA	98.05
MR	103.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.31368
PM7_Total_Energy_ev	-4224.97255
PM7_Electronic_Energy_ev	-31126.3612
PM7_Dipole_Debye	10.87643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.731
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	370.84
PM7_COSMO_Volue_cubic_ang	402.77
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	11.731
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-8.0085
PM7_Electronigativity_ev	8.0085
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	8.614650402955004
OPENEYE_Name	(3~{R})-6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol
SMILES	c1cc(ccc1c2cn3c([nH+]2)nc4c(c3O)NCN4COCCO)Br
Canonical_SMILES	OCCOCN1CNc2c1nc1[nH]c(cn1c2O)c1ccc(cc1)Br
InChI	1/C16H16BrN5O3/c17-11-3-1-10(2-4-11)12-7-22-15(24)13-14(20-16(22)19-12)21(8-18-13)9-25-6-5-23/h1-4,7,18,23-24H,5-6,8-9H2/p+1/fC16H17BrN5O3/h19H/q+1
InChI_3D	1S/C16H17BrN5O3/c17-11-3-1-10(2-4-11)12-7-22-15(24)13-14(20-16(22)19-12)21(8-18-13)9-25-6-5-23/h1-4,7,18-19,23-24H,5-6,8-9H2
AuxInfo	1/1/N:1,2,3,4,14,15,5,13,16,6,7,8,10,12,11,9,25,20,17,18,21,19,23,22,24/E:(1,2)(3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+NNNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s10;;;s14;;s8d9;s9d12;s5s9s11;s10s13;s12s13s16;s11;s14;s15s16;s7;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s20;s22;s23;s17;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;-2.5027,-.8676,0;-2.5027,.8674,0;.5942,.8178,0;-1,0,0;-3.0104,-.0001,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;.5941,-.8175,0;2.4229,-1.0029,0;1.5554,.5054,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;5.7866,-5.566,0;4.8599,-2.7127,0;-4.0104,-.0002,0;-1.2468,-1.3002,0;-1.2469,1.3001,0;-2.7514,-1.3014,0;-2.7515,1.3011,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;5.9532,-4.4604,0;5.0021,-4.7693,0;4.6932,-3.8182,0;5.6443,-3.5093,0;5.0265,-1.6071,0;4.0755,-1.916,0;4.3968,1.2844,0;1.9929,2.2586,0;6.2757,-5.67,0;.4396,-1.293,0;
Duplicates	CHEMBL110509_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p7_t0.sdf