CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188973_t0 (2530987)

Formula C₁₈H₁₉NO₅

MW 329.35

InChIKey XINGSHOMMSPSKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.0812

PSA 92.7

MR 88.828

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.5399

PM7_Total_Energy_ev -4129.7468

PM7_Electronic_Energy_ev -29072.11671

PM7_Dipole_Debye 7.54935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 357.13

PM7_COSMO_Volue_cubic_ang 391.59

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.596124256640677

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

SMILES c1cc(ccc1C(=O)OCC)NC=C2C(=CC(=O)C(C2=O)(C)O)C

Canonical_SMILES CCOC(=O)c1ccc(cc1)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C

InChI 1/C18H19NO5/c1-4-24-17(22)12-5-7-13(8-6-12)19-10-14-11(2)9-15(20)18(3,23)16(14)21/h5-10,19,23H,4H2,1-3H3

InChI_3D 1S/C18H19NO5/c1-4-24-17(22)12-5-7-13(8-6-12)19-10-14-11(2)9-15(20)18(3,23)16(14)21/h5-10,19,23H,4H2,1-3H3/b14-10-/t18-/m1/s1

AuxInfo 1/0/N:17,15,16,18,1,2,3,4,7,12,8,5,6,9,10,11,13,14,19,20,21,22,23,24/E:(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s14;;s17;s6s12;d10;d11;d13;s14;s13s18;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;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;0,-1,0;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;-.866,-1.5,0;-2.3195,8.4129,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;.6206,4.8265,0;1.1219,5.6918,0;1.3039,5.0085,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;-1.9963,8.7943,0;

Duplicates CHEMBL5188973_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t0.sdf

Formula	C₁₈H₁₉NO₅
MW	329.35
InChIKey	XINGSHOMMSPSKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.0812
PSA	92.7
MR	88.828
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.5399
PM7_Total_Energy_ev	-4129.7468
PM7_Electronic_Energy_ev	-29072.11671
PM7_Dipole_Debye	7.54935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	357.13
PM7_COSMO_Volue_cubic_ang	391.59
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.596124256640677
OPENEYE_Name	ethyl 4-[[(~{Z})-[(5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-ylidene]methyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCC)NC=C2C(=CC(=O)C(C2=O)(C)O)C
Canonical_SMILES	CCOC(=O)c1ccc(cc1)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C
InChI	1/C18H19NO5/c1-4-24-17(22)12-5-7-13(8-6-12)19-10-14-11(2)9-15(20)18(3,23)16(14)21/h5-10,19,23H,4H2,1-3H3
InChI_3D	1S/C18H19NO5/c1-4-24-17(22)12-5-7-13(8-6-12)19-10-14-11(2)9-15(20)18(3,23)16(14)21/h5-10,19,23H,4H2,1-3H3/b14-10-/t18-/m1/s1
AuxInfo	1/0/N:17,15,16,18,1,2,3,4,7,12,8,5,6,9,10,11,13,14,19,20,21,22,23,24/E:(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s14;;s17;s6s12;d10;d11;d13;s14;s13s18;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;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;0,-1,0;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;-.866,-1.5,0;-2.3195,8.4129,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;.6206,4.8265,0;1.1219,5.6918,0;1.3039,5.0085,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;-1.9963,8.7943,0;
Duplicates	CHEMBL5188973_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t0.sdf