CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191342_t0 (2533656)

Formula C₁₈H₁₄F₂N₆O₃

MW 400.35

InChIKey GYPNPAAEUMNCFQ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.2533

PSA 121.83

MR 96.1594

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.94394

PM7_Total_Energy_ev -5330.17599

PM7_Electronic_Energy_ev -40340.10368

PM7_Dipole_Debye 7.84275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 364.51

PM7_COSMO_Volue_cubic_ang 434.04

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.7146355892096543

OPENEYE_Name 2-[4-(2,4-difluorophenoxy)-5-methyl-1~{H}-pyrazol-3-yl]-5-(1~{H}-tetrazol-5-ylmethoxy)phenol

SMILES c1cc(cc(c1c2c(c([nH]n2)C)Oc3ccc(cc3F)F)O)OCc4nnn[nH]4

Canonical_SMILES Fc1ccc(c(c1)F)Oc1c(C)[nH]nc1c1ccc(cc1O)OCc1nnn[nH]1

InChI 1/C18H14F2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)/f/h21-22H

InChI_3D 1S/C18H14F2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)

AuxInfo 1/1/N:17,4,2,1,3,6,5,18,15,12,8,7,13,10,9,16,14,11,28,29,23,20,24,19,21,22,25,27,26/E:(22,23)(25,26)/F:17,4,2,1,3,6,5,18,15,12,8,7,13,10,9,16,14,11,28,29,23,24,20,19,22,21,25,27,26/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;;s4d6;s6d9;s7s11;d11;;s15;s16;d14;d16;s20;d21;s15s19;s16s22;s10;s9s11;s8s18;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s23;s24;s25;/rC:-2.0024,.5853,0;-2.9537,.8939,0;1.1207,-2.5113,0;1.5263,-3.4254,0;-2.423,2.5459,0;-.0577,-4.1337,0;-1.2577,1.2604,0;-3.1677,1.8708,0;.1208,-2.4079,0;-1.4642,2.2441,0;;.9422,-4.2371,0;-.4734,-3.2185,0;-.3065,.9518,0;1.0015,0,0;-4.5455,4.1295,0;1.5883,-.8097,0;-4.3328,3.1523,0;.5008,1.5426,0;-5.4622,4.529,0;-5.3628,5.5255,0;-4.3846,5.7413,0;1.3133,.9518,0;-3.8773,4.8741,0;-.7233,2.9158,0;-.5888,-.8082,0;-4.1202,2.1752,0;1.3517,-5.1494,0;-1.4681,-3.1156,0;-1.8975,.0964,0;-3.3241,.5581,0;1.4145,-2.1068,0;2.0236,-3.4769,0;-2.53,3.0343,0;-.3497,-4.5395,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.8214,3.046,0;-3.8443,3.2586,0;1.789,1.1056,0;-3.3799,4.8237,0;-.2472,2.7629,0;

Duplicates CHEMBL5191342_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191342_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191342_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191342_t0.sdf

Formula	C₁₈H₁₄F₂N₆O₃
MW	400.35
InChIKey	GYPNPAAEUMNCFQ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.2533
PSA	121.83
MR	96.1594
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.94394
PM7_Total_Energy_ev	-5330.17599
PM7_Electronic_Energy_ev	-40340.10368
PM7_Dipole_Debye	7.84275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	364.51
PM7_COSMO_Volue_cubic_ang	434.04
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.7146355892096543
OPENEYE_Name	2-[4-(2,4-difluorophenoxy)-5-methyl-1~{H}-pyrazol-3-yl]-5-(1~{H}-tetrazol-5-ylmethoxy)phenol
SMILES	c1cc(cc(c1c2c(c([nH]n2)C)Oc3ccc(cc3F)F)O)OCc4nnn[nH]4
Canonical_SMILES	Fc1ccc(c(c1)F)Oc1c(C)[nH]nc1c1ccc(cc1O)OCc1nnn[nH]1
InChI	1/C18H14F2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)/f/h21-22H
InChI_3D	1S/C18H14F2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)
AuxInfo	1/1/N:17,4,2,1,3,6,5,18,15,12,8,7,13,10,9,16,14,11,28,29,23,20,24,19,21,22,25,27,26/E:(22,23)(25,26)/F:17,4,2,1,3,6,5,18,15,12,8,7,13,10,9,16,14,11,28,29,23,24,20,19,22,21,25,27,26/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;;s4d6;s6d9;s7s11;d11;;s15;s16;d14;d16;s20;d21;s15s19;s16s22;s10;s9s11;s8s18;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s23;s24;s25;/rC:-2.0024,.5853,0;-2.9537,.8939,0;1.1207,-2.5113,0;1.5263,-3.4254,0;-2.423,2.5459,0;-.0577,-4.1337,0;-1.2577,1.2604,0;-3.1677,1.8708,0;.1208,-2.4079,0;-1.4642,2.2441,0;;.9422,-4.2371,0;-.4734,-3.2185,0;-.3065,.9518,0;1.0015,0,0;-4.5455,4.1295,0;1.5883,-.8097,0;-4.3328,3.1523,0;.5008,1.5426,0;-5.4622,4.529,0;-5.3628,5.5255,0;-4.3846,5.7413,0;1.3133,.9518,0;-3.8773,4.8741,0;-.7233,2.9158,0;-.5888,-.8082,0;-4.1202,2.1752,0;1.3517,-5.1494,0;-1.4681,-3.1156,0;-1.8975,.0964,0;-3.3241,.5581,0;1.4145,-2.1068,0;2.0236,-3.4769,0;-2.53,3.0343,0;-.3497,-4.5395,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.8214,3.046,0;-3.8443,3.2586,0;1.789,1.1056,0;-3.3799,4.8237,0;-.2472,2.7629,0;
Duplicates	CHEMBL5191342_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191342_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191342_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191342_t0.sdf