CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192782_t1 (2535213)

Formula C₁₆H₁₆N₂O₄

MW 300.31

InChIKey DGSOHWLMGBVTKT-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 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 1.6534

PSA 109.82

MR 81.2137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.42218

PM7_Total_Energy_ev -3733.98932

PM7_Electronic_Energy_ev -26178.55043

PM7_Dipole_Debye 8.68016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 314.04

PM7_COSMO_Volue_cubic_ang 358.89

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 3.2508

OPENEYE_Name 3-[(~{E})-[(1~{S},5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-yl]methyleneamino]benzamide

SMILES c1cc(cc(c1)N=CC2C(=CC(=O)C(C2=O)(C)O)C)C(=O)N

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1cccc(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/h3-8,12,22H,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/h3-8,12,22H,1-2H3,(H2,17,21)/b18-8+/t12-,16-/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;s9;s5;s10s11;s8;s14;s13;s6w12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7085,4.5034,0;-2.7235,4.3307,0;-2.3816,3.3854,0;-4.355,3.7405,0;-3.0246,2.6129,0;-.866,4.2604,0;1.7328,-.0038,0;-4.0131,2.7952,0;-1.5979,5.6707,0;-4.0234,1.0452,0;1.7313,-1.0038,0;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;2.5995,.495,0;-5.7377,2.4981,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8786,4.9736,0;-2.0594,3.003,0;-.866,4.7604,0;-1.9808,5.9922,0;-1.2151,5.3491,0;-1.2764,6.0535,0;-3.5234,1.0423,0;-4.5234,1.0482,0;-4.0264,.5452,0;1.298,-1.2531,0;2.164,-1.2544,0;-6.0576,2.8824,0;

Duplicates CHEMBL5192782_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t1.sdf

Formula	C₁₆H₁₆N₂O₄
MW	300.31
InChIKey	DGSOHWLMGBVTKT-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	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	1.6534
PSA	109.82
MR	81.2137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.42218
PM7_Total_Energy_ev	-3733.98932
PM7_Electronic_Energy_ev	-26178.55043
PM7_Dipole_Debye	8.68016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	314.04
PM7_COSMO_Volue_cubic_ang	358.89
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	3.2508
OPENEYE_Name	3-[(~{E})-[(1~{S},5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-yl]methyleneamino]benzamide
SMILES	c1cc(cc(c1)N=CC2C(=CC(=O)C(C2=O)(C)O)C)C(=O)N
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1cccc(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/h3-8,12,22H,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/h3-8,12,22H,1-2H3,(H2,17,21)/b18-8+/t12-,16-/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;s9;s5;s10s11;s8;s14;s13;s6w12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7085,4.5034,0;-2.7235,4.3307,0;-2.3816,3.3854,0;-4.355,3.7405,0;-3.0246,2.6129,0;-.866,4.2604,0;1.7328,-.0038,0;-4.0131,2.7952,0;-1.5979,5.6707,0;-4.0234,1.0452,0;1.7313,-1.0038,0;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;2.5995,.495,0;-5.7377,2.4981,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8786,4.9736,0;-2.0594,3.003,0;-.866,4.7604,0;-1.9808,5.9922,0;-1.2151,5.3491,0;-1.2764,6.0535,0;-3.5234,1.0423,0;-4.5234,1.0482,0;-4.0264,.5452,0;1.298,-1.2531,0;2.164,-1.2544,0;-6.0576,2.8824,0;
Duplicates	CHEMBL5192782_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192782_t1.sdf