CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193544_t1 (2536049)

Formula C₁₆H₁₄NO₅

MW 300.29

InChIKey OZVZXPYVNMHBNA-YXAMXDDJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.5524

PSA 104.03

MR 80.0781

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.07003

PM7_Total_Energy_ev -3817.79319

PM7_Electronic_Energy_ev -25976.43454

PM7_Dipole_Debye 19.27547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.261

PM7_LUMO_Energy_ev 1.39

PM7_COSMO_Area_square_ang 306.91

PM7_COSMO_Volue_cubic_ang 351.42

PM7_Electron_Affinity_ev -1.39

PM7_Ionization_Energy_ev 5.261

PM7_Energy_Gap_ev 6.651

PM7_Global_Hardness_ev 3.3255

PM7_Global_Softness_ev 0.30070666065253343

PM7_Chemical_Potential_ev -1.9355

PM7_Electronigativity_ev 1.9355

PM7_Back_Donation_Energy_ev -0.831375

PM7_Electrophilicity_ev 0.5632476695233799

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

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

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1cccc(c1)C(=O)O)(C)O

InChI 1/C16H15NO5/c1-9-6-13(18)16(2,22)14(19)12(9)8-17-11-5-3-4-10(7-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/p-1/fC16H14NO5/q-1

InChI_3D 1S/C16H15NO5/c1-9-6-13(18)16(2,22)14(19)12(9)8-17-11-5-3-4-10(7-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/b17-8+/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/E:(20,21)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;s9;s5;s10s11;s8;s14;s6w12;d10;d11;d13;s13;s14;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;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;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;1.7313,-1.0038,0;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;-6.0576,2.8824,0;

Duplicates CHEMBL5193544_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193544_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193544_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193544_t1.sdf

Formula	C₁₆H₁₄NO₅
MW	300.29
InChIKey	OZVZXPYVNMHBNA-YXAMXDDJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.5524
PSA	104.03
MR	80.0781
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.07003
PM7_Total_Energy_ev	-3817.79319
PM7_Electronic_Energy_ev	-25976.43454
PM7_Dipole_Debye	19.27547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.261
PM7_LUMO_Energy_ev	1.39
PM7_COSMO_Area_square_ang	306.91
PM7_COSMO_Volue_cubic_ang	351.42
PM7_Electron_Affinity_ev	-1.39
PM7_Ionization_Energy_ev	5.261
PM7_Energy_Gap_ev	6.651
PM7_Global_Hardness_ev	3.3255
PM7_Global_Softness_ev	0.30070666065253343
PM7_Chemical_Potential_ev	-1.9355
PM7_Electronigativity_ev	1.9355
PM7_Back_Donation_Energy_ev	-0.831375
PM7_Electrophilicity_ev	0.5632476695233799
OPENEYE_Name	3-[(~{E})-[(1~{S},5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-yl]methyleneamino]benzoate
SMILES	c1cc(cc(c1)N=CC2C(=CC(=O)C(C2=O)(C)O)C)C(=O)[O-]
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1cccc(c1)C(=O)O)(C)O
InChI	1/C16H15NO5/c1-9-6-13(18)16(2,22)14(19)12(9)8-17-11-5-3-4-10(7-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/p-1/fC16H14NO5/q-1
InChI_3D	1S/C16H15NO5/c1-9-6-13(18)16(2,22)14(19)12(9)8-17-11-5-3-4-10(7-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/b17-8+/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/E:(20,21)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;s9;s5;s10s11;s8;s14;s6w12;d10;d11;d13;s13;s14;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;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;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;1.7313,-1.0038,0;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;-6.0576,2.8824,0;
Duplicates	CHEMBL5193544_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193544_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193544_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193544_t1.sdf