CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192782_t0 (2535212)

Formula C₁₆H₁₆N₂O₄

MW 300.31

InChIKey WNDKZVZACQWRBZ-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.7037

PSA 109.49

MR 80.8364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.25201

PM7_Total_Energy_ev -3734.51902

PM7_Electronic_Energy_ev -25542.56598

PM7_Dipole_Debye 10.44498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 320.14

PM7_COSMO_Volue_cubic_ang 351.68

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 3.430205323068825

OPENEYE_Name 3-[[(~{Z})-[(5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-ylidene]methyl]amino]benzamide

SMILES c1cc(cc(c1)NC=C2C(=CC(=O)C(C2=O)(C)O)C)C(=O)N

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)/C/1=CNc1cccc(c1)C(=O)N)(C)O

InChI 1/C16H16N2O4/c1-9-6-13(19)16(2,22)14(20)12(9)8-18-11-5-3-4-10(7-11)15(17)21/h3-8,18,22H,1-2H3,(H2,17,21)/f/h17H2

InChI_3D 1S/C16H16N2O4/c1-9-6-13(19)16(2,22)14(20)12(9)8-18-11-5-3-4-10(7-11)15(17)21/h3-8,18,22H,1-2H3,(H2,17,21)/b12-8-/t16-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,7,4,12,8,5,6,9,10,11,13,14,17,18,19,20,21,22/F:m/rA:38cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s14;s13;s6s12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.006,6.7605,0;.006,5.7604,0;-.866,5.2604,0;-.8571,7.2655,0;-1.738,5.7604,0;-.866,3.5104,0;1.7328,-.0038,0;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;1.7313,-1.0038,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;2.5995,.495,0;-2.3195,8.4129,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;1.1219,5.6918,0;1.3039,5.0085,0;.6206,4.8265,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;1.298,-1.2531,0;2.164,-1.2544,0;.433,3.2604,0;-1.9963,8.7943,0;

Duplicates CHEMBL5192782_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t0.sdf

Formula	C₁₆H₁₆N₂O₄
MW	300.31
InChIKey	WNDKZVZACQWRBZ-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.7037
PSA	109.49
MR	80.8364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.25201
PM7_Total_Energy_ev	-3734.51902
PM7_Electronic_Energy_ev	-25542.56598
PM7_Dipole_Debye	10.44498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	320.14
PM7_COSMO_Volue_cubic_ang	351.68
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	3.430205323068825
OPENEYE_Name	3-[[(~{Z})-[(5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-ylidene]methyl]amino]benzamide
SMILES	c1cc(cc(c1)NC=C2C(=CC(=O)C(C2=O)(C)O)C)C(=O)N
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)/C/1=CNc1cccc(c1)C(=O)N)(C)O
InChI	1/C16H16N2O4/c1-9-6-13(19)16(2,22)14(20)12(9)8-18-11-5-3-4-10(7-11)15(17)21/h3-8,18,22H,1-2H3,(H2,17,21)/f/h17H2
InChI_3D	1S/C16H16N2O4/c1-9-6-13(19)16(2,22)14(20)12(9)8-18-11-5-3-4-10(7-11)15(17)21/h3-8,18,22H,1-2H3,(H2,17,21)/b12-8-/t16-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,7,4,12,8,5,6,9,10,11,13,14,17,18,19,20,21,22/F:m/rA:38cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s14;s13;s6s12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.006,6.7605,0;.006,5.7604,0;-.866,5.2604,0;-.8571,7.2655,0;-1.738,5.7604,0;-.866,3.5104,0;1.7328,-.0038,0;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;1.7313,-1.0038,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;2.5995,.495,0;-2.3195,8.4129,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;1.1219,5.6918,0;1.3039,5.0085,0;.6206,4.8265,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;1.298,-1.2531,0;2.164,-1.2544,0;.433,3.2604,0;-1.9963,8.7943,0;
Duplicates	CHEMBL5192782_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t0.sdf