CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111470_p0_t1 (12503)

Formula C₁₆H₁₇N₅O₃

MW 327.34

InChIKey KXUAHYZMNSDCNC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

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 0.71

logP 1.0484

PSA 94.89

MR 95.5712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.6511

PM7_Total_Energy_ev -4008.78885

PM7_Electronic_Energy_ev -28775.9043

PM7_Dipole_Debye 5.27904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.016

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 345.46

PM7_COSMO_Volue_cubic_ang 369.83

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 7.016

PM7_Energy_Gap_ev 6.296

PM7_Global_Hardness_ev 3.148

PM7_Global_Softness_ev 0.3176620076238882

PM7_Chemical_Potential_ev -3.868

PM7_Electronigativity_ev 3.868

PM7_Back_Donation_Energy_ev -0.787

PM7_Electrophilicity_ev 2.376337992376112

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

SMILES c1ccc(cc1)c2cn3c(=O)c4c(nc3[nH]2)N(CN4)COCCO

Canonical_SMILES OCCOCN1CNc2c1nc1[nH]c(cn1c2=O)c1ccccc1

InChI 1/C16H17N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17,22H,6-7,9-10H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H17N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17,22H,6-7,9-10H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,14,15,7,13,16,6,8,9,10,11,12,19,18,17,21,20,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s9;;;;s14;;s10d12;s8s12;s9s13;s7s11s12;s10s13s16;d11;s14;s15s16;s1;s2;s3;s4;s5;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s23;/rC:-3.0104,-.0001,0;-2.5129,.8674,0;-2.5129,-.8676,0;-1.5077,.8674,0;-1.5077,-.8676,0;-1,0,0;.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;-3.5104,-.0002,0;-2.7636,1.3,0;-2.7635,-1.3003,0;-1.259,1.3012,0;-1.2589,-1.3013,0;.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 CHEMBL111470_p0_t1;CHEMBL111470_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p0_t1.sdf

Formula	C₁₆H₁₇N₅O₃
MW	327.34
InChIKey	KXUAHYZMNSDCNC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
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	0.71
logP	1.0484
PSA	94.89
MR	95.5712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.6511
PM7_Total_Energy_ev	-4008.78885
PM7_Electronic_Energy_ev	-28775.9043
PM7_Dipole_Debye	5.27904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.016
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	345.46
PM7_COSMO_Volue_cubic_ang	369.83
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	7.016
PM7_Energy_Gap_ev	6.296
PM7_Global_Hardness_ev	3.148
PM7_Global_Softness_ev	0.3176620076238882
PM7_Chemical_Potential_ev	-3.868
PM7_Electronigativity_ev	3.868
PM7_Back_Donation_Energy_ev	-0.787
PM7_Electrophilicity_ev	2.376337992376112
OPENEYE_Name	3-(2-hydroxyethoxymethyl)-6-phenyl-2,5-dihydro-1~{H}-imidazo[1,2-a]purin-9-one
SMILES	c1ccc(cc1)c2cn3c(=O)c4c(nc3[nH]2)N(CN4)COCCO
Canonical_SMILES	OCCOCN1CNc2c1nc1[nH]c(cn1c2=O)c1ccccc1
InChI	1/C16H17N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17,22H,6-7,9-10H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H17N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17,22H,6-7,9-10H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,14,15,7,13,16,6,8,9,10,11,12,19,18,17,21,20,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s9;;;;s14;;s10d12;s8s12;s9s13;s7s11s12;s10s13s16;d11;s14;s15s16;s1;s2;s3;s4;s5;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s23;/rC:-3.0104,-.0001,0;-2.5129,.8674,0;-2.5129,-.8676,0;-1.5077,.8674,0;-1.5077,-.8676,0;-1,0,0;.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;-3.5104,-.0002,0;-2.7636,1.3,0;-2.7635,-1.3003,0;-1.259,1.3012,0;-1.2589,-1.3013,0;.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	CHEMBL111470_p0_t1;CHEMBL111470_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p0_t1.sdf