CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194993 (2537654)

Formula C₁₆H₁₅N₃O₂

MW 281.31

InChIKey CWHADDRSYYTDOA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 4.2756

PSA 70.89

MR 81.2307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.52781

PM7_Total_Energy_ev -3314.94038

PM7_Electronic_Energy_ev -21328.74359

PM7_Dipole_Debye 2.81888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 322.9

PM7_COSMO_Volue_cubic_ang 337.91

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 3.223425325472857

OPENEYE_Name 1-[4-[(2~{E})-2-(4-acetylphenyl)iminohydrazino]phenyl]ethanone

SMILES c1cc(ccc1C(=O)C)N=NNc2ccc(cc2)C(=O)C

Canonical_SMILES CC(=O)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=O)C

InChI 1/C16H15N3O2/c1-11(20)13-3-7-15(8-4-13)17-19-18-16-9-5-14(6-10-16)12(2)21/h3-10H,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H15N3O2/c1-11(20)13-3-7-15(8-4-13)17-19-18-16-9-5-14(6-10-16)12(2)21/h3-10H,1-2H3,(H,17,18)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,13,14,9,10,11,12,17,19,18,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/F:16,15,3,4,1,2,7,8,5,6,14,13,10,9,12,11,19,17,18,21,20/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14;s11;w17;s12s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;;-3.4731,6.0156,0;0,2.0104,0;-1.7321,5.0104,0;0,-1,0;-4.3391,6.5156,0;.866,-1.5,0;-4.3391,7.5156,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.866,-1.5,0;-5.2052,6.0156,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-3.8391,7.5156,0;-4.8391,7.5156,0;-4.3391,8.0156,0;-.433,4.7604,0;

Duplicates CHEMBL5194993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194993.sdf

Formula	C₁₆H₁₅N₃O₂
MW	281.31
InChIKey	CWHADDRSYYTDOA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	4.2756
PSA	70.89
MR	81.2307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.52781
PM7_Total_Energy_ev	-3314.94038
PM7_Electronic_Energy_ev	-21328.74359
PM7_Dipole_Debye	2.81888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	322.9
PM7_COSMO_Volue_cubic_ang	337.91
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	3.223425325472857
OPENEYE_Name	1-[4-[(2~{E})-2-(4-acetylphenyl)iminohydrazino]phenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)N=NNc2ccc(cc2)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=O)C
InChI	1/C16H15N3O2/c1-11(20)13-3-7-15(8-4-13)17-19-18-16-9-5-14(6-10-16)12(2)21/h3-10H,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H15N3O2/c1-11(20)13-3-7-15(8-4-13)17-19-18-16-9-5-14(6-10-16)12(2)21/h3-10H,1-2H3,(H,17,18)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,13,14,9,10,11,12,17,19,18,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/F:16,15,3,4,1,2,7,8,5,6,14,13,10,9,12,11,19,17,18,21,20/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14;s11;w17;s12s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;;-3.4731,6.0156,0;0,2.0104,0;-1.7321,5.0104,0;0,-1,0;-4.3391,6.5156,0;.866,-1.5,0;-4.3391,7.5156,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.866,-1.5,0;-5.2052,6.0156,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-3.8391,7.5156,0;-4.8391,7.5156,0;-4.3391,8.0156,0;-.433,4.7604,0;
Duplicates	CHEMBL5194993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194993.sdf