CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110509_p0_t1 (11359)

Formula C₁₆H₁₆BrN₅O₃

MW 406.24

InChIKey YFQYMBBMYZIQAE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.8109

PSA 94.89

MR 103.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.6718

PM7_Total_Energy_ev -4217.72018

PM7_Electronic_Energy_ev -30400.54999

PM7_Dipole_Debye 4.7645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.098

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 370.16

PM7_COSMO_Volue_cubic_ang 399.4

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 7.098

PM7_Energy_Gap_ev 6.047

PM7_Global_Hardness_ev 3.0235

PM7_Global_Softness_ev 0.330742516950554

PM7_Chemical_Potential_ev -4.0745

PM7_Electronigativity_ev 4.0745

PM7_Back_Donation_Energy_ev -0.755875

PM7_Electrophilicity_ev 2.7454192574830496

OPENEYE_Name 6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-2,5-dihydro-1~{H}-imidazo[1,2-a]purin-9-one

SMILES c1cc(ccc1c2cn3c(=O)c4c(nc3[nH]2)N(CN4)COCCO)Br

Canonical_SMILES OCCOCN1CNc2c1nc1[nH]c(cn1c2=O)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/h1-4,7,18,23H,5-6,8-9H2,(H,19,20)/f/h19H

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/h1-4,7,18,23H,5-6,8-9H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,14,15,7,13,16,5,6,8,9,10,11,12,25,19,18,17,21,20,23,22,24/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;d9;s9;;;;s14;;s10d12;s8s12;s9s13;s7s11s12;s10s13s16;d11;s14;s15s16;s6;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s23;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;-2.5027,-.8676,0;-2.5027,.8674,0;-1,0,0;-3.0104,-.0001,0;.5942,.8178,0;;3.2903,.4998,0;3.2903,-.5011,0;2.4229,1.0075,0;1.5554,-.5054,0;4.8306,-.0007,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;2.4229,-1.0029,0;.5941,-.8175,0;4.2423,.8089,0;1.5554,.5054,0;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;4.0754,-1.916,0;.4396,-1.293,0;4.3968,1.2844,0;6.2756,-5.67,0;

Duplicates CHEMBL110509_p0_t1;CHEMBL110509_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t1.sdf

Formula	C₁₆H₁₆BrN₅O₃
MW	406.24
InChIKey	YFQYMBBMYZIQAE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.8109
PSA	94.89
MR	103.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.6718
PM7_Total_Energy_ev	-4217.72018
PM7_Electronic_Energy_ev	-30400.54999
PM7_Dipole_Debye	4.7645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.098
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	370.16
PM7_COSMO_Volue_cubic_ang	399.4
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	7.098
PM7_Energy_Gap_ev	6.047
PM7_Global_Hardness_ev	3.0235
PM7_Global_Softness_ev	0.330742516950554
PM7_Chemical_Potential_ev	-4.0745
PM7_Electronigativity_ev	4.0745
PM7_Back_Donation_Energy_ev	-0.755875
PM7_Electrophilicity_ev	2.7454192574830496
OPENEYE_Name	6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-2,5-dihydro-1~{H}-imidazo[1,2-a]purin-9-one
SMILES	c1cc(ccc1c2cn3c(=O)c4c(nc3[nH]2)N(CN4)COCCO)Br
Canonical_SMILES	OCCOCN1CNc2c1nc1[nH]c(cn1c2=O)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/h1-4,7,18,23H,5-6,8-9H2,(H,19,20)/f/h19H
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/h1-4,7,18,23H,5-6,8-9H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,14,15,7,13,16,5,6,8,9,10,11,12,25,19,18,17,21,20,23,22,24/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;d9;s9;;;;s14;;s10d12;s8s12;s9s13;s7s11s12;s10s13s16;d11;s14;s15s16;s6;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s23;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;-2.5027,-.8676,0;-2.5027,.8674,0;-1,0,0;-3.0104,-.0001,0;.5942,.8178,0;;3.2903,.4998,0;3.2903,-.5011,0;2.4229,1.0075,0;1.5554,-.5054,0;4.8306,-.0007,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;2.4229,-1.0029,0;.5941,-.8175,0;4.2423,.8089,0;1.5554,.5054,0;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;4.0754,-1.916,0;.4396,-1.293,0;4.3968,1.2844,0;6.2756,-5.67,0;
Duplicates	CHEMBL110509_p0_t1;CHEMBL110509_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110509_p0_t1.sdf