CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194852_t1 (2537500)

Formula C₁₆H₁₄N₄O₂

MW 294.31

InChIKey SIHMNNACRCMWSQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.2156

PSA 79.7

MR 83.7227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.86209

PM7_Total_Energy_ev -3487.02692

PM7_Electronic_Energy_ev -23422.49671

PM7_Dipole_Debye 3.22877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 324.78

PM7_COSMO_Volue_cubic_ang 341.44

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.332893349942507

OPENEYE_Name 3-[(~{E})-(3-methoxyphenyl)methylazo]-1~{H}-quinoxalin-2-one

SMILES c1ccc2c(c1)nc(c(=O)[nH]2)N=NCc3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)C/N=N/c1nc2ccccc2[nH]c1=O

InChI 1/C16H14N4O2/c1-22-12-6-4-5-11(9-12)10-17-20-15-16(21)19-14-8-3-2-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C16H14N4O2/c1-22-12-6-4-5-11(9-12)10-17-20-15-16(21)19-14-8-3-2-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)/b20-17+

AuxInfo 1/1/N:16,1,2,3,4,7,5,6,8,15,9,12,10,11,13,14,18,17,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;s13;s9;;s10d13;s15;s11s14;s13w18;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s19;/rC:;0,1.0057,0;7.8039,-2.5021,0;6.9401,-1.9982,0;.8679,-.4978,0;.8679,1.5135,0;8.6752,-2.0009,0;7.8101,-.497,0;6.9388,-.9982,0;1.7371,0,0;1.7358,1.0057,0;8.6828,-.9958,0;3.4748,.0022,0;3.4735,1.0079,0;6.0728,-.4981,0;10.4148,-.9985,0;2.6038,-.4989,0;5.2069,.002,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;9.5496,-.4971,0;-.4327,-.2506,0;-.4337,1.2544,0;7.8024,-3.0021,0;6.5067,-2.2476,0;.8677,-.9978,0;.8679,2.0135,0;9.1071,-2.2528,0;7.8094,.003,0;5.8228,-.9311,0;6.3229,-.0651,0;10.1641,-1.4311,0;10.6655,-.5659,0;10.8474,-1.2492,0;2.5999,2.0124,0;

Duplicates CHEMBL5194852_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t1.sdf

Formula	C₁₆H₁₄N₄O₂
MW	294.31
InChIKey	SIHMNNACRCMWSQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.2156
PSA	79.7
MR	83.7227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.86209
PM7_Total_Energy_ev	-3487.02692
PM7_Electronic_Energy_ev	-23422.49671
PM7_Dipole_Debye	3.22877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	324.78
PM7_COSMO_Volue_cubic_ang	341.44
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.332893349942507
OPENEYE_Name	3-[(~{E})-(3-methoxyphenyl)methylazo]-1~{H}-quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)[nH]2)N=NCc3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)C/N=N/c1nc2ccccc2[nH]c1=O
InChI	1/C16H14N4O2/c1-22-12-6-4-5-11(9-12)10-17-20-15-16(21)19-14-8-3-2-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C16H14N4O2/c1-22-12-6-4-5-11(9-12)10-17-20-15-16(21)19-14-8-3-2-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)/b20-17+
AuxInfo	1/1/N:16,1,2,3,4,7,5,6,8,15,9,12,10,11,13,14,18,17,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;s13;s9;;s10d13;s15;s11s14;s13w18;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s19;/rC:;0,1.0057,0;7.8039,-2.5021,0;6.9401,-1.9982,0;.8679,-.4978,0;.8679,1.5135,0;8.6752,-2.0009,0;7.8101,-.497,0;6.9388,-.9982,0;1.7371,0,0;1.7358,1.0057,0;8.6828,-.9958,0;3.4748,.0022,0;3.4735,1.0079,0;6.0728,-.4981,0;10.4148,-.9985,0;2.6038,-.4989,0;5.2069,.002,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;9.5496,-.4971,0;-.4327,-.2506,0;-.4337,1.2544,0;7.8024,-3.0021,0;6.5067,-2.2476,0;.8677,-.9978,0;.8679,2.0135,0;9.1071,-2.2528,0;7.8094,.003,0;5.8228,-.9311,0;6.3229,-.0651,0;10.1641,-1.4311,0;10.6655,-.5659,0;10.8474,-1.2492,0;2.5999,2.0124,0;
Duplicates	CHEMBL5194852_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t1.sdf