CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189570_t0 (2531660)

Formula C₁₇H₁₉NO₃

MW 285.34

InChIKey ZMGYSZFCEKQNNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.4669

PSA 66.4

MR 82.5145

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.19221

PM7_Total_Energy_ev -3416.38382

PM7_Electronic_Energy_ev -24053.38936

PM7_Dipole_Debye 7.68496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 322.04

PM7_COSMO_Volue_cubic_ang 354.77

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.1080001302422504

OPENEYE_Name (2~{R},6~{Z})-6-[(3-ethylanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(cc(c1)NC=C2C(=CC(=O)C(C2=O)(C)O)C)CC

Canonical_SMILES CCc1cccc(c1)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C

InChI 1/C17H19NO3/c1-4-12-6-5-7-13(9-12)18-10-14-11(2)8-15(19)17(3,21)16(14)20/h5-10,18,21H,4H2,1-3H3

InChI_3D 1S/C17H19NO3/c1-4-12-6-5-7-13(9-12)18-10-14-11(2)8-15(19)17(3,21)16(14)20/h5-10,18,21H,4H2,1-3H3/b14-10-/t17-/m1/s1

AuxInfo 1/0/N:16,14,15,17,1,2,3,7,4,12,8,5,6,9,10,11,13,18,19,20,21/rA:40cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;w9;s10s11;s8;s13;;s5s16;s6s12;d10;d11;s13;s1;s2;s3;s4;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;-2.3195,8.4129,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;1.1219,5.6918,0;1.3039,5.0085,0;.6206,4.8265,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;.433,3.2604,0;-1.9963,8.7943,0;

Duplicates CHEMBL5189570_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t0.sdf

Formula	C₁₇H₁₉NO₃
MW	285.34
InChIKey	ZMGYSZFCEKQNNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.4669
PSA	66.4
MR	82.5145
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.19221
PM7_Total_Energy_ev	-3416.38382
PM7_Electronic_Energy_ev	-24053.38936
PM7_Dipole_Debye	7.68496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	322.04
PM7_COSMO_Volue_cubic_ang	354.77
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.1080001302422504
OPENEYE_Name	(2~{R},6~{Z})-6-[(3-ethylanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(cc(c1)NC=C2C(=CC(=O)C(C2=O)(C)O)C)CC
Canonical_SMILES	CCc1cccc(c1)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C
InChI	1/C17H19NO3/c1-4-12-6-5-7-13(9-12)18-10-14-11(2)8-15(19)17(3,21)16(14)20/h5-10,18,21H,4H2,1-3H3
InChI_3D	1S/C17H19NO3/c1-4-12-6-5-7-13(9-12)18-10-14-11(2)8-15(19)17(3,21)16(14)20/h5-10,18,21H,4H2,1-3H3/b14-10-/t17-/m1/s1
AuxInfo	1/0/N:16,14,15,17,1,2,3,7,4,12,8,5,6,9,10,11,13,18,19,20,21/rA:40cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;w9;s10s11;s8;s13;;s5s16;s6s12;d10;d11;s13;s1;s2;s3;s4;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;-2.3195,8.4129,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;1.1219,5.6918,0;1.3039,5.0085,0;.6206,4.8265,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;.433,3.2604,0;-1.9963,8.7943,0;
Duplicates	CHEMBL5189570_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t0.sdf