CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194014 (2536574)

Formula C₂₇H₁₉N₃O₄

MW 449.46

InChIKey ZHOISYSSGAMARR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.3077

PSA 91.15

MR 124.616

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.16888

PM7_Total_Energy_ev -5308.83052

PM7_Electronic_Energy_ev -41903.78415

PM7_Dipole_Debye 4.42257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 465.5

PM7_COSMO_Volue_cubic_ang 518.67

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -5.739

PM7_Electronigativity_ev 5.739

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 4.141866322937625

OPENEYE_Name 2-[[1-[2-oxo-2-(4-phenylphenyl)ethyl]triazol-4-yl]methoxy]naphthalene-1,4-dione

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)Cn3cc(nn3)COC4=CC(=O)c5ccccc5C4=O

Canonical_SMILES O=C(c1ccc(cc1)c1ccccc1)Cn1nnc(c1)COC1=CC(=O)c2c(C1=O)cccc2

InChI 1/C27H19N3O4/c31-24-14-26(27(33)23-9-5-4-8-22(23)24)34-17-21-15-30(29-28-21)16-25(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-15H,16-17H2

InChI_3D 1S/C27H19N3O4/c31-24-14-26(27(33)23-9-5-4-8-22(23)24)34-17-21-15-30(29-28-21)16-25(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-15H,16-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,8,9,12,13,21,14,27,26,15,16,19,20,17,18,22,25,24,23,28,29,30,31,33,32,34/E:(2,3)(6,7)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;;d6s7;s8d9s15;d10;d11s17;s12d13;d14;;s17s21;s18;d21s23;s19;s20;s25;s20;d28;s14s27s29;d22;d23;d25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s26;s26;s27;s27;/rC:6.0138,5.6092,0;6.0182,4.6091,0;5.1484,6.1104,0;-5.2662,-1.2308,0;-4.6738,-.4181,0;5.1485,4.1052,0;4.2787,5.6064,0;3.4135,3.1,0;2.5437,4.6012,0;-4.8581,-2.1443,0;-3.6733,-.519,0;2.5437,2.596,0;1.6739,4.0973,0;;4.2743,4.6013,0;3.409,4.1,0;-3.8625,-2.2541,0;-3.2711,-1.4406,0;1.6695,3.0921,0;.3065,-.9518,0;-2.4569,-3.2759,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;-1.8656,-2.4625,0;.8042,2.5908,0;-.2823,-1.76,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;-.0625,3.0895,0;-.8712,-2.5683,0;6.4464,5.8598,0;6.452,4.3604,0;5.1484,6.6104,0;-5.7634,-1.1785,0;-4.8777,.0384,0;5.1507,3.6052,0;3.846,5.8571,0;3.8472,2.8513,0;2.5436,5.1012,0;-5.1527,-2.5483,0;-3.3788,-.115,0;2.5459,2.096,0;1.2412,4.3479,0;-.4756,.1543,0;-2.2544,-3.733,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;

Duplicates CHEMBL5194014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194014.sdf

Formula	C₂₇H₁₉N₃O₄
MW	449.46
InChIKey	ZHOISYSSGAMARR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.3077
PSA	91.15
MR	124.616
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.16888
PM7_Total_Energy_ev	-5308.83052
PM7_Electronic_Energy_ev	-41903.78415
PM7_Dipole_Debye	4.42257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	465.5
PM7_COSMO_Volue_cubic_ang	518.67
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-5.739
PM7_Electronigativity_ev	5.739
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	4.141866322937625
OPENEYE_Name	2-[[1-[2-oxo-2-(4-phenylphenyl)ethyl]triazol-4-yl]methoxy]naphthalene-1,4-dione
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)Cn3cc(nn3)COC4=CC(=O)c5ccccc5C4=O
Canonical_SMILES	O=C(c1ccc(cc1)c1ccccc1)Cn1nnc(c1)COC1=CC(=O)c2c(C1=O)cccc2
InChI	1/C27H19N3O4/c31-24-14-26(27(33)23-9-5-4-8-22(23)24)34-17-21-15-30(29-28-21)16-25(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-15H,16-17H2
InChI_3D	1S/C27H19N3O4/c31-24-14-26(27(33)23-9-5-4-8-22(23)24)34-17-21-15-30(29-28-21)16-25(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-15H,16-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,8,9,12,13,21,14,27,26,15,16,19,20,17,18,22,25,24,23,28,29,30,31,33,32,34/E:(2,3)(6,7)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;;d6s7;s8d9s15;d10;d11s17;s12d13;d14;;s17s21;s18;d21s23;s19;s20;s25;s20;d28;s14s27s29;d22;d23;d25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s26;s26;s27;s27;/rC:6.0138,5.6092,0;6.0182,4.6091,0;5.1484,6.1104,0;-5.2662,-1.2308,0;-4.6738,-.4181,0;5.1485,4.1052,0;4.2787,5.6064,0;3.4135,3.1,0;2.5437,4.6012,0;-4.8581,-2.1443,0;-3.6733,-.519,0;2.5437,2.596,0;1.6739,4.0973,0;;4.2743,4.6013,0;3.409,4.1,0;-3.8625,-2.2541,0;-3.2711,-1.4406,0;1.6695,3.0921,0;.3065,-.9518,0;-2.4569,-3.2759,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;-1.8656,-2.4625,0;.8042,2.5908,0;-.2823,-1.76,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;-.0625,3.0895,0;-.8712,-2.5683,0;6.4464,5.8598,0;6.452,4.3604,0;5.1484,6.6104,0;-5.7634,-1.1785,0;-4.8777,.0384,0;5.1507,3.6052,0;3.846,5.8571,0;3.8472,2.8513,0;2.5436,5.1012,0;-5.1527,-2.5483,0;-3.3788,-.115,0;2.5459,2.096,0;1.2412,4.3479,0;-.4756,.1543,0;-2.2544,-3.733,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;
Duplicates	CHEMBL5194014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194014.sdf