CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194852_t0 (2537499)

Formula C₁₆H₁₄N₄O₂

MW 294.31

InChIKey RSHXPFXZJNUHBB-NPVYFSBINA-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 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 2.4507

PSA 79.37

MR 86.3334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.9372

PM7_Total_Energy_ev -3487.57846

PM7_Electronic_Energy_ev -23110.99818

PM7_Dipole_Debye 0.94721

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 323.77

PM7_COSMO_Volue_cubic_ang 340.81

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.103218471509587

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

SMILES c1ccc2c(c1)nc(c(=O)[nH]2)NN=Cc3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)/C=N/Nc1nc2ccccc2[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/h2-10H,1H3,(H,18,20)(H,19,21)/f/h19-20H

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/h2-10H,1H3,(H,18,20)(H,19,21)/b17-10+

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;w15;s11s14;s13s18;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s19;s20;/rC:;0,1.0057,0;4.3366,-4.4992,0;4.3411,-3.4992,0;.8679,-.4978,0;.8679,1.5135,0;5.2064,-5.0032,0;6.0762,-3.502,0;5.2065,-2.998,0;1.7371,0,0;1.7358,1.0057,0;6.0806,-4.5071,0;3.4748,.0022,0;3.4735,1.0079,0;5.2066,-1.998,0;6.9443,-6.0085,0;2.6038,-.4989,0;4.3406,-1.4979,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;6.9458,-5.0085,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9029,-4.7479,0;3.9085,-3.2485,0;.8677,-.9978,0;.8679,2.0135,0;5.2041,-5.5032,0;6.5089,-3.2514,0;5.6397,-1.7481,0;6.4443,-6.0077,0;7.4443,-6.0092,0;6.9435,-6.5085,0;2.5999,2.0124,0;4.7738,-.248,0;

Duplicates CHEMBL5194852_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t0.sdf

Formula	C₁₆H₁₄N₄O₂
MW	294.31
InChIKey	RSHXPFXZJNUHBB-NPVYFSBINA-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	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	2.4507
PSA	79.37
MR	86.3334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.9372
PM7_Total_Energy_ev	-3487.57846
PM7_Electronic_Energy_ev	-23110.99818
PM7_Dipole_Debye	0.94721
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	323.77
PM7_COSMO_Volue_cubic_ang	340.81
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.103218471509587
OPENEYE_Name	3-[(2~{E})-2-[(3-methoxyphenyl)methylene]hydrazino]-1~{H}-quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)[nH]2)NN=Cc3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)/C=N/Nc1nc2ccccc2[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/h2-10H,1H3,(H,18,20)(H,19,21)/f/h19-20H
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/h2-10H,1H3,(H,18,20)(H,19,21)/b17-10+
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;w15;s11s14;s13s18;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s19;s20;/rC:;0,1.0057,0;4.3366,-4.4992,0;4.3411,-3.4992,0;.8679,-.4978,0;.8679,1.5135,0;5.2064,-5.0032,0;6.0762,-3.502,0;5.2065,-2.998,0;1.7371,0,0;1.7358,1.0057,0;6.0806,-4.5071,0;3.4748,.0022,0;3.4735,1.0079,0;5.2066,-1.998,0;6.9443,-6.0085,0;2.6038,-.4989,0;4.3406,-1.4979,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;6.9458,-5.0085,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9029,-4.7479,0;3.9085,-3.2485,0;.8677,-.9978,0;.8679,2.0135,0;5.2041,-5.5032,0;6.5089,-3.2514,0;5.6397,-1.7481,0;6.4443,-6.0077,0;7.4443,-6.0092,0;6.9435,-6.5085,0;2.5999,2.0124,0;4.7738,-.248,0;
Duplicates	CHEMBL5194852_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194852_t0.sdf