CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110509_p0_t0 (11358)

Formula C₁₆H₁₆BrN₅O₃

MW 406.24

InChIKey LQYZXAMUFRXWQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.2232

PSA 95.15

MR 102.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.91206

PM7_Total_Energy_ev -4217.36259

PM7_Electronic_Energy_ev -30396.24787

PM7_Dipole_Debye 10.57898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 369.64

PM7_COSMO_Volue_cubic_ang 398.25

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 2.548288258575198

OPENEYE_Name 6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-1,2-dihydroimidazo[1,2-a]purin-9-ol

SMILES c1cc(ccc1c2cn3c(n2)nc4c(c3O)NCN4COCCO)Br

Canonical_SMILES OCCOCN1CNc2c1nc1nc(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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL110509_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t0.sdf

Formula	C₁₆H₁₆BrN₅O₃
MW	406.24
InChIKey	LQYZXAMUFRXWQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.2232
PSA	95.15
MR	102.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.91206
PM7_Total_Energy_ev	-4217.36259
PM7_Electronic_Energy_ev	-30396.24787
PM7_Dipole_Debye	10.57898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	369.64
PM7_COSMO_Volue_cubic_ang	398.25
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	2.548288258575198
OPENEYE_Name	6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-1,2-dihydroimidazo[1,2-a]purin-9-ol
SMILES	c1cc(ccc1c2cn3c(n2)nc4c(c3O)NCN4COCCO)Br
Canonical_SMILES	OCCOCN1CNc2c1nc1nc(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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL110509_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t0.sdf