CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189604_t0 (2531694)

Formula C₁₆H₁₄N₄O₃

MW 310.31

InChIKey ZZTPGOLWZWLKBI-LILDFLRNNA-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 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.8637

PSA 99.74

MR 88.7887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.86861

PM7_Total_Energy_ev -3783.31039

PM7_Electronic_Energy_ev -25729.76593

PM7_Dipole_Debye 6.5505

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 327.21

PM7_COSMO_Volue_cubic_ang 348.09

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.786448718770019

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

SMILES c1ccc2c(c1)c(=O)n(c(n2)NN=Cc3ccc(cc3O)O)C

Canonical_SMILES Oc1ccc(c(c1)O)/C=N/Nc1nc2ccccc2c(=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/h2-9,21-22H,1H3,(H,18,19)/f/h19H

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/h2-9,21-22H,1H3,(H,18,19)/b17-9+

AuxInfo 1/1/N:16,1,2,3,5,4,6,7,15,9,11,8,10,12,13,14,18,17,20,19,22,23,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;;s9;;s10d14;w15;s13s14s16;s14s18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s20;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;6.9349,.0038,0;.8679,1.5135,0;7.8011,-.496,0;8.6726,1.0044,0;1.7371,0,0;6.9376,1.009,0;1.7358,1.0056,0;8.6699,-.0008,0;7.8064,1.5144,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0714,1.5087,0;4.3408,-.4978,0;2.6012,1.5123,0;5.2056,1.0084,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;9.5339,-.5043,0;7.8091,2.5144,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;6.5016,-.2457,0;.8679,2.0135,0;7.7998,-.996,0;9.107,1.252,0;6.0713,2.0087,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;4.3392,2.0082,0;9.9679,-.2561,0;7.3767,2.7655,0;

Duplicates CHEMBL5189604_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t0.sdf

Formula	C₁₆H₁₄N₄O₃
MW	310.31
InChIKey	ZZTPGOLWZWLKBI-LILDFLRNNA-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	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.8637
PSA	99.74
MR	88.7887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.86861
PM7_Total_Energy_ev	-3783.31039
PM7_Electronic_Energy_ev	-25729.76593
PM7_Dipole_Debye	6.5505
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	327.21
PM7_COSMO_Volue_cubic_ang	348.09
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.786448718770019
OPENEYE_Name	2-[(2~{E})-2-[(2,4-dihydroxyphenyl)methylene]hydrazino]-3-methyl-quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(c(n2)NN=Cc3ccc(cc3O)O)C
Canonical_SMILES	Oc1ccc(c(c1)O)/C=N/Nc1nc2ccccc2c(=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/h2-9,21-22H,1H3,(H,18,19)/f/h19H
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/h2-9,21-22H,1H3,(H,18,19)/b17-9+
AuxInfo	1/1/N:16,1,2,3,5,4,6,7,15,9,11,8,10,12,13,14,18,17,20,19,22,23,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;;s9;;s10d14;w15;s13s14s16;s14s18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s20;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;6.9349,.0038,0;.8679,1.5135,0;7.8011,-.496,0;8.6726,1.0044,0;1.7371,0,0;6.9376,1.009,0;1.7358,1.0056,0;8.6699,-.0008,0;7.8064,1.5144,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0714,1.5087,0;4.3408,-.4978,0;2.6012,1.5123,0;5.2056,1.0084,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;9.5339,-.5043,0;7.8091,2.5144,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;6.5016,-.2457,0;.8679,2.0135,0;7.7998,-.996,0;9.107,1.252,0;6.0713,2.0087,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;4.3392,2.0082,0;9.9679,-.2561,0;7.3767,2.7655,0;
Duplicates	CHEMBL5189604_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189604_t0.sdf