CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189604_t1 (2531695)

Formula C₁₆H₁₄N₄O₃

MW 310.31

InChIKey WFYMKKHDGNFUPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.6286

PSA 100.07

MR 86.178

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.80466

PM7_Total_Energy_ev -3782.85379

PM7_Electronic_Energy_ev -26037.41207

PM7_Dipole_Debye 2.47319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 323.91

PM7_COSMO_Volue_cubic_ang 348.85

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.3392508619628125

OPENEYE_Name 2-[(~{E})-(2,4-dihydroxyphenyl)methylazo]-3-methyl-quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(c(n2)N=NCc3ccc(cc3O)O)C

Canonical_SMILES Oc1ccc(c(c1)O)C/N=N/c1nc2ccccc2c(=O)n1C

InChI 1/C16H14N4O3/c1-20-15(23)12-4-2-3-5-13(12)18-16(20)19-17-9-10-6-7-11(21)8-14(10)22/h2-8,21-22H,9H2,1H3

InChI_3D 1S/C16H14N4O3/c1-20-15(23)12-4-2-3-5-13(12)18-16(20)19-17-9-10-6-7-11(21)8-14(10)22/h2-8,21-22H,9H2,1H3/b19-17+

AuxInfo 1/0/N:16,1,2,3,5,4,6,7,15,9,11,8,10,12,13,14,18,17,20,19,22,23,21/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;;s9;;s10d14;s15;s13s14s16;s14w18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;6.94,3.0038,0;.8679,1.5135,0;7.8059,3.5041,0;6.9423,5.009,0;1.7371,0,0;6.0708,3.5087,0;1.7358,1.0056,0;7.8115,4.5041,0;6.0675,4.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2049,3.0084,0;4.3408,-.4978,0;2.6012,1.5123,0;4.3391,2.5082,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.6795,5.0005,0;5.2028,5.0161,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;6.9394,2.5038,0;.8679,2.0135,0;8.2383,3.2529,0;6.9451,5.509,0;5.4551,2.5755,0;4.9548,3.4414,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;8.6816,5.5005,0;4.7691,4.7673,0;

Duplicates CHEMBL5189604_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t1.sdf

Formula	C₁₆H₁₄N₄O₃
MW	310.31
InChIKey	WFYMKKHDGNFUPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.6286
PSA	100.07
MR	86.178
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.80466
PM7_Total_Energy_ev	-3782.85379
PM7_Electronic_Energy_ev	-26037.41207
PM7_Dipole_Debye	2.47319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	323.91
PM7_COSMO_Volue_cubic_ang	348.85
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.3392508619628125
OPENEYE_Name	2-[(~{E})-(2,4-dihydroxyphenyl)methylazo]-3-methyl-quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(c(n2)N=NCc3ccc(cc3O)O)C
Canonical_SMILES	Oc1ccc(c(c1)O)C/N=N/c1nc2ccccc2c(=O)n1C
InChI	1/C16H14N4O3/c1-20-15(23)12-4-2-3-5-13(12)18-16(20)19-17-9-10-6-7-11(21)8-14(10)22/h2-8,21-22H,9H2,1H3
InChI_3D	1S/C16H14N4O3/c1-20-15(23)12-4-2-3-5-13(12)18-16(20)19-17-9-10-6-7-11(21)8-14(10)22/h2-8,21-22H,9H2,1H3/b19-17+
AuxInfo	1/0/N:16,1,2,3,5,4,6,7,15,9,11,8,10,12,13,14,18,17,20,19,22,23,21/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;;s9;;s10d14;s15;s13s14s16;s14w18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;6.94,3.0038,0;.8679,1.5135,0;7.8059,3.5041,0;6.9423,5.009,0;1.7371,0,0;6.0708,3.5087,0;1.7358,1.0056,0;7.8115,4.5041,0;6.0675,4.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2049,3.0084,0;4.3408,-.4978,0;2.6012,1.5123,0;4.3391,2.5082,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.6795,5.0005,0;5.2028,5.0161,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;6.9394,2.5038,0;.8679,2.0135,0;8.2383,3.2529,0;6.9451,5.509,0;5.4551,2.5755,0;4.9548,3.4414,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;8.6816,5.5005,0;4.7691,4.7673,0;
Duplicates	CHEMBL5189604_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t1.sdf