CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189166 (2531218)

Formula C₁₇H₁₇ClN₆O₂

MW 372.81

InChIKey IOZZYSMUECUUFJ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.6411

PSA 108.81

MR 96.3149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.47336

PM7_Total_Energy_ev -4290.89184

PM7_Electronic_Energy_ev -35093.74452

PM7_Dipole_Debye 2.71098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 329.93

PM7_COSMO_Volue_cubic_ang 443.32

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 3.1654852875112307

OPENEYE_Name 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-chlorobenzoate

SMILES c1cc(cc(c1)Cl)C(=O)OCCc2cn(nn2)Cc3cnc(nc3N)C

Canonical_SMILES Clc1cccc(c1)C(=O)OCCc1nnn(c1)Cc1cnc(nc1N)C

InChI 1/C17H17ClN6O2/c1-11-20-8-13(16(19)21-11)9-24-10-15(22-23-24)5-6-26-17(25)12-3-2-4-14(18)7-12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C17H17ClN6O2/c1-11-20-8-13(16(19)21-11)9-24-10-15(22-23-24)5-6-26-17(25)12-3-2-4-14(18)7-12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,19,20,21)

AuxInfo 1/1/N:14,1,2,3,16,17,4,5,15,6,12,7,8,9,10,11,13,26,23,18,20,19,21,22,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d3s4;d6;s8;;s7;s12;s8;s10;s16;s5d12;s10;d11s12;d19;s6s15s21;s11;d13;s13s17;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-9.4685,-2.4297,0;-8.4736,-2.5313,0;-9.8773,-1.5114,0;-8.2923,-.8057,0;0,1.0051,0;-2.6459,-.5985,0;-7.8835,-1.724,0;;-9.2913,-.6947,0;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;-6.8891,-1.83,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-6.4837,-2.7441,0;-6.3002,-1.0218,0;-9.6981,.2188,0;-9.7618,-2.8346,0;-8.2703,-2.9881,0;-10.3747,-1.4606,0;-7.9972,-.4021,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL5189166

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189166.sdf

Formula	C₁₇H₁₇ClN₆O₂
MW	372.81
InChIKey	IOZZYSMUECUUFJ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.6411
PSA	108.81
MR	96.3149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.47336
PM7_Total_Energy_ev	-4290.89184
PM7_Electronic_Energy_ev	-35093.74452
PM7_Dipole_Debye	2.71098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	329.93
PM7_COSMO_Volue_cubic_ang	443.32
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	3.1654852875112307
OPENEYE_Name	2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-chlorobenzoate
SMILES	c1cc(cc(c1)Cl)C(=O)OCCc2cn(nn2)Cc3cnc(nc3N)C
Canonical_SMILES	Clc1cccc(c1)C(=O)OCCc1nnn(c1)Cc1cnc(nc1N)C
InChI	1/C17H17ClN6O2/c1-11-20-8-13(16(19)21-11)9-24-10-15(22-23-24)5-6-26-17(25)12-3-2-4-14(18)7-12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C17H17ClN6O2/c1-11-20-8-13(16(19)21-11)9-24-10-15(22-23-24)5-6-26-17(25)12-3-2-4-14(18)7-12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,19,20,21)
AuxInfo	1/1/N:14,1,2,3,16,17,4,5,15,6,12,7,8,9,10,11,13,26,23,18,20,19,21,22,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d3s4;d6;s8;;s7;s12;s8;s10;s16;s5d12;s10;d11s12;d19;s6s15s21;s11;d13;s13s17;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-9.4685,-2.4297,0;-8.4736,-2.5313,0;-9.8773,-1.5114,0;-8.2923,-.8057,0;0,1.0051,0;-2.6459,-.5985,0;-7.8835,-1.724,0;;-9.2913,-.6947,0;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;-6.8891,-1.83,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-6.4837,-2.7441,0;-6.3002,-1.0218,0;-9.6981,.2188,0;-9.7618,-2.8346,0;-8.2703,-2.9881,0;-10.3747,-1.4606,0;-7.9972,-.4021,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL5189166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189166.sdf