CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190199 (2532375)

Formula C₂₀H₁₄FN₃O₄

MW 379.35

InChIKey XAFAUXKSIBYMRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.8947

PSA 83.31

MR 95.989

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.46829

PM7_Total_Energy_ev -4847.26224

PM7_Electronic_Energy_ev -33817.31412

PM7_Dipole_Debye 2.08097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 380.17

PM7_COSMO_Volue_cubic_ang 415.62

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -5.6015

PM7_Electronigativity_ev 5.6015

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 4.183015897880282

OPENEYE_Name 2-[[1-(3-fluoro-4-methoxy-phenyl)triazol-4-yl]methoxy]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)OCc3cn(nn3)c4ccc(c(c4)F)OC

Canonical_SMILES COc1ccc(cc1F)n1nnc(c1)COC1=CC(=O)c2c(C1=O)cccc2

InChI 1/C20H14FN3O4/c1-27-18-7-6-13(8-16(18)21)24-10-12(22-23-24)11-28-19-9-17(25)14-4-2-3-5-15(14)20(19)26/h2-10H,11H2,1H3

InChI_3D 1S/C20H14FN3O4/c1-27-18-7-6-13(8-16(18)21)24-10-12(22-23-24)11-28-19-9-17(25)14-4-2-3-5-15(14)20(19)26/h2-10H,11H2,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,15,8,20,14,11,9,10,13,16,12,18,17,28,21,22,23,24,25,26,27/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5d7;s6;s7d12;d8;;s9s15;s10;d15s17;;s14;s14;d21;s8s11s22;d16;d17;s12s19;s18s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s19;s20;s20;/rC:-5.2662,-1.2308,0;-4.6738,-.4181,0;-4.8581,-2.1443,0;-3.6733,-.519,0;1.6703,2.0934,0;1.6732,3.0934,0;-.0648,2.0933,0;;-3.8625,-2.2541,0;-3.2711,-1.4406,0;.8058,1.5908,0;.8026,3.596,0;-.0708,3.0985,0;.3065,-.9518,0;-2.4569,-3.2759,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;-1.8656,-2.4625,0;1.6729,5.0935,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;.8055,4.5959,0;-.8712,-2.5683,0;-.9369,3.5984,0;-5.7634,-1.1785,0;-4.8777,.0384,0;-5.1527,-2.5483,0;-3.3788,-.115,0;2.1034,1.8434,0;2.1065,3.3428,0;-.4971,1.842,0;-.4756,.1543,0;-2.2544,-3.733,0;1.9217,4.6597,0;1.4242,5.5272,0;2.1066,5.3422,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5190199

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190199.sdf

Formula	C₂₀H₁₄FN₃O₄
MW	379.35
InChIKey	XAFAUXKSIBYMRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.8947
PSA	83.31
MR	95.989
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.46829
PM7_Total_Energy_ev	-4847.26224
PM7_Electronic_Energy_ev	-33817.31412
PM7_Dipole_Debye	2.08097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	380.17
PM7_COSMO_Volue_cubic_ang	415.62
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-5.6015
PM7_Electronigativity_ev	5.6015
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	4.183015897880282
OPENEYE_Name	2-[[1-(3-fluoro-4-methoxy-phenyl)triazol-4-yl]methoxy]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)OCc3cn(nn3)c4ccc(c(c4)F)OC
Canonical_SMILES	COc1ccc(cc1F)n1nnc(c1)COC1=CC(=O)c2c(C1=O)cccc2
InChI	1/C20H14FN3O4/c1-27-18-7-6-13(8-16(18)21)24-10-12(22-23-24)11-28-19-9-17(25)14-4-2-3-5-15(14)20(19)26/h2-10H,11H2,1H3
InChI_3D	1S/C20H14FN3O4/c1-27-18-7-6-13(8-16(18)21)24-10-12(22-23-24)11-28-19-9-17(25)14-4-2-3-5-15(14)20(19)26/h2-10H,11H2,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,15,8,20,14,11,9,10,13,16,12,18,17,28,21,22,23,24,25,26,27/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5d7;s6;s7d12;d8;;s9s15;s10;d15s17;;s14;s14;d21;s8s11s22;d16;d17;s12s19;s18s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s19;s20;s20;/rC:-5.2662,-1.2308,0;-4.6738,-.4181,0;-4.8581,-2.1443,0;-3.6733,-.519,0;1.6703,2.0934,0;1.6732,3.0934,0;-.0648,2.0933,0;;-3.8625,-2.2541,0;-3.2711,-1.4406,0;.8058,1.5908,0;.8026,3.596,0;-.0708,3.0985,0;.3065,-.9518,0;-2.4569,-3.2759,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;-1.8656,-2.4625,0;1.6729,5.0935,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;.8055,4.5959,0;-.8712,-2.5683,0;-.9369,3.5984,0;-5.7634,-1.1785,0;-4.8777,.0384,0;-5.1527,-2.5483,0;-3.3788,-.115,0;2.1034,1.8434,0;2.1065,3.3428,0;-.4971,1.842,0;-.4756,.1543,0;-2.2544,-3.733,0;1.9217,4.6597,0;1.4242,5.5272,0;2.1066,5.3422,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5190199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190199.sdf