CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186315_t1 (2528162)

Formula C₁₆H₁₄NO₅

MW 300.29

InChIKey QXLYDMNUQFVQEN-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 -178.7393

PM7_Total_Energy_ev -3817.76978

PM7_Electronic_Energy_ev -25609.96142

PM7_Dipole_Debye 23.792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.201

PM7_LUMO_Energy_ev 1.115

PM7_COSMO_Area_square_ang 306.86

PM7_COSMO_Volue_cubic_ang 351.94

PM7_Electron_Affinity_ev -1.115

PM7_Ionization_Energy_ev 5.201

PM7_Energy_Gap_ev 6.316

PM7_Global_Hardness_ev 3.158

PM7_Global_Softness_ev 0.31665611146295125

PM7_Chemical_Potential_ev -2.043

PM7_Electronigativity_ev 2.043

PM7_Back_Donation_Energy_ev -0.7895

PM7_Electrophilicity_ev 0.6608373970867638

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

SMILES c1cc(ccc1C(=O)[O-])N=CC2C(=CC(=O)C(C2=O)(C)O)C

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1ccc(cc1)C(=O)O)(C)O

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

InChI_3D 1S/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/b17-8+/t12-,16-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,7,12,8,5,6,9,10,11,13,14,17,18,19,20,21,22/E:(3,4)(5,6)(20,21)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1605,6.9703,0;-.5185,6.2036,0;-.866,5.2604,0;-2.1465,6.8034,0;-1.8556,5.0839,0;-.866,3.5104,0;0,-1,0;-2.494,5.8602,0;.4667,6.3748,0;-4.0044,6.7441,0;0,3.0104,0;-2.7852,7.5729,0;-2.2013,4.1456,0;-.866,-1.5,0;.866,-1.5,0;-3.6294,4.5285,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.9877,7.4395,0;-.3738,5.1726,0;-1.299,3.2604,0;.3811,6.8674,0;.5523,5.8822,0;.9593,6.4604,0;-4.257,6.3126,0;-4.4359,6.9967,0;-3.7519,7.1757,0;-3.4621,4.0574,0;

Duplicates CHEMBL5186315_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t1.sdf

Formula	C₁₆H₁₄NO₅
MW	300.29
InChIKey	QXLYDMNUQFVQEN-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	-178.7393
PM7_Total_Energy_ev	-3817.76978
PM7_Electronic_Energy_ev	-25609.96142
PM7_Dipole_Debye	23.792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.201
PM7_LUMO_Energy_ev	1.115
PM7_COSMO_Area_square_ang	306.86
PM7_COSMO_Volue_cubic_ang	351.94
PM7_Electron_Affinity_ev	-1.115
PM7_Ionization_Energy_ev	5.201
PM7_Energy_Gap_ev	6.316
PM7_Global_Hardness_ev	3.158
PM7_Global_Softness_ev	0.31665611146295125
PM7_Chemical_Potential_ev	-2.043
PM7_Electronigativity_ev	2.043
PM7_Back_Donation_Energy_ev	-0.7895
PM7_Electrophilicity_ev	0.6608373970867638
OPENEYE_Name	4-[(~{E})-[(1~{S},5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-yl]methyleneamino]benzoate
SMILES	c1cc(ccc1C(=O)[O-])N=CC2C(=CC(=O)C(C2=O)(C)O)C
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1ccc(cc1)C(=O)O)(C)O
InChI	1/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/p-1/fC16H14NO5/q-1
InChI_3D	1S/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,12,22H,1-2H3,(H,20,21)/b17-8+/t12-,16-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,7,12,8,5,6,9,10,11,13,14,17,18,19,20,21,22/E:(3,4)(5,6)(20,21)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1605,6.9703,0;-.5185,6.2036,0;-.866,5.2604,0;-2.1465,6.8034,0;-1.8556,5.0839,0;-.866,3.5104,0;0,-1,0;-2.494,5.8602,0;.4667,6.3748,0;-4.0044,6.7441,0;0,3.0104,0;-2.7852,7.5729,0;-2.2013,4.1456,0;-.866,-1.5,0;.866,-1.5,0;-3.6294,4.5285,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.9877,7.4395,0;-.3738,5.1726,0;-1.299,3.2604,0;.3811,6.8674,0;.5523,5.8822,0;.9593,6.4604,0;-4.257,6.3126,0;-4.4359,6.9967,0;-3.7519,7.1757,0;-3.4621,4.0574,0;
Duplicates	CHEMBL5186315_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t1.sdf