CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189570_t1 (2531661)

Formula C₁₇H₁₉NO₃

MW 285.34

InChIKey PBCMKZOKTOZBIC-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 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.4166

PSA 66.73

MR 82.8918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.24758

PM7_Total_Energy_ev -3415.80437

PM7_Electronic_Energy_ev -24641.41756

PM7_Dipole_Debye 5.82848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 314.73

PM7_COSMO_Volue_cubic_ang 360.79

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 2.856224924774323

OPENEYE_Name (2~{R},6~{S})-6-[(~{E})-(3-ethylphenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

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

Canonical_SMILES CCc1cccc(c1)/N=C/[C@@H]1C(=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/h5-10,14,21H,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/h5-10,14,21H,4H2,1-3H3/b18-10+/t14-,17-/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;s9;s10s11;s8;s13;;s5s16;s6w12;d10;d11;s13;s1;s2;s3;s4;s7;s9;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/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;-4.0131,2.7952,0;-1.5979,5.6707,0;-4.0234,1.0452,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;-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;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;-6.0576,2.8824,0;

Duplicates CHEMBL5189570_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t1.sdf

Formula	C₁₇H₁₉NO₃
MW	285.34
InChIKey	PBCMKZOKTOZBIC-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	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.4166
PSA	66.73
MR	82.8918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.24758
PM7_Total_Energy_ev	-3415.80437
PM7_Electronic_Energy_ev	-24641.41756
PM7_Dipole_Debye	5.82848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	314.73
PM7_COSMO_Volue_cubic_ang	360.79
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	2.856224924774323
OPENEYE_Name	(2~{R},6~{S})-6-[(~{E})-(3-ethylphenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(cc(c1)N=CC2C(=CC(=O)C(C2=O)(C)O)C)CC
Canonical_SMILES	CCc1cccc(c1)/N=C/[C@@H]1C(=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/h5-10,14,21H,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/h5-10,14,21H,4H2,1-3H3/b18-10+/t14-,17-/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;s9;s10s11;s8;s13;;s5s16;s6w12;d10;d11;s13;s1;s2;s3;s4;s7;s9;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/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;-4.0131,2.7952,0;-1.5979,5.6707,0;-4.0234,1.0452,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;-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;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;-6.0576,2.8824,0;
Duplicates	CHEMBL5189570_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189570_t1.sdf