CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188973_t1 (2530988)

Formula C₁₈H₁₉NO₅

MW 329.35

InChIKey UDYKVEQWDYBGSI-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 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.0309

PSA 93.03

MR 89.2053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.16967

PM7_Total_Energy_ev -4129.15547

PM7_Electronic_Energy_ev -29590.74153

PM7_Dipole_Debye 7.00632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 350.16

PM7_COSMO_Volue_cubic_ang 397.13

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 3.297303585282057

OPENEYE_Name ethyl 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)OCC)N=CC2C(=CC(=O)C(C2=O)(C)O)C

Canonical_SMILES CCOC(=O)c1ccc(cc1)/N=C/[C@@H]1C(=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/h5-10,14,23H,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/h5-10,14,23H,4H2,1-3H3/b19-10+/t14-,18-/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;s9;s5;s10s11;s8;s14;;s17;s6w12;d10;d11;d13;s14;s13s18;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;/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;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-2.7852,7.5729,0;-2.2013,4.1456,0;-.866,-1.5,0;-3.6294,4.5285,0;.866,-1.5,0;-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;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;-3.4621,4.0574,0;

Duplicates CHEMBL5188973_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t1.sdf

Formula	C₁₈H₁₉NO₅
MW	329.35
InChIKey	UDYKVEQWDYBGSI-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	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.0309
PSA	93.03
MR	89.2053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.16967
PM7_Total_Energy_ev	-4129.15547
PM7_Electronic_Energy_ev	-29590.74153
PM7_Dipole_Debye	7.00632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	350.16
PM7_COSMO_Volue_cubic_ang	397.13
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	3.297303585282057
OPENEYE_Name	ethyl 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)OCC)N=CC2C(=CC(=O)C(C2=O)(C)O)C
Canonical_SMILES	CCOC(=O)c1ccc(cc1)/N=C/[C@@H]1C(=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/h5-10,14,23H,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/h5-10,14,23H,4H2,1-3H3/b19-10+/t14-,18-/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;s9;s5;s10s11;s8;s14;;s17;s6w12;d10;d11;d13;s14;s13s18;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;/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;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-2.7852,7.5729,0;-2.2013,4.1456,0;-.866,-1.5,0;-3.6294,4.5285,0;.866,-1.5,0;-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;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;-3.4621,4.0574,0;
Duplicates	CHEMBL5188973_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188973_t1.sdf