CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199853_t1 (2542847)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey XDYNJCJDSXRABD-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 2.0568

PSA 83.8

MR 83.3133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.16279

PM7_Total_Energy_ev -3683.82503

PM7_Electronic_Energy_ev -25947.44855

PM7_Dipole_Debye 4.39788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 317.4

PM7_COSMO_Volue_cubic_ang 364.74

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -5.4485

PM7_Electronigativity_ev 5.4485

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 3.3373976672287804

OPENEYE_Name (2~{R},6~{S})-6-[(~{E})-(3-acetylphenyl)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)C(=O)C

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1cccc(c1)C(=O)C)(C)O

InChI 1/C17H17NO4/c1-10-7-15(20)17(3,22)16(21)14(10)9-18-13-6-4-5-12(8-13)11(2)19/h4-9,14,22H,1-3H3

InChI_3D 1S/C17H17NO4/c1-10-7-15(20)17(3,22)16(21)14(10)9-18-13-6-4-5-12(8-13)11(2)19/h4-9,14,22H,1-3H3/b18-9+/t14-,17-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,7,4,12,8,13,5,6,9,10,11,14,18,21,19,20,22/rA:39cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;s9;s5;s10s11;s8;s13;s14;s6w12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/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;1.7328,-.0038,0;-4.0131,2.7952,0;-1.5979,5.6707,0;1.7313,-1.0038,0;-4.0234,1.0452,0;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;2.5995,.495,0;-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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.5234,1.0423,0;-4.5234,1.0482,0;-4.0264,.5452,0;-6.0576,2.8824,0;

Duplicates CHEMBL5199853_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t1.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	XDYNJCJDSXRABD-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	2.0568
PSA	83.8
MR	83.3133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.16279
PM7_Total_Energy_ev	-3683.82503
PM7_Electronic_Energy_ev	-25947.44855
PM7_Dipole_Debye	4.39788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	317.4
PM7_COSMO_Volue_cubic_ang	364.74
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-5.4485
PM7_Electronigativity_ev	5.4485
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	3.3373976672287804
OPENEYE_Name	(2~{R},6~{S})-6-[(~{E})-(3-acetylphenyl)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)C(=O)C
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1cccc(c1)C(=O)C)(C)O
InChI	1/C17H17NO4/c1-10-7-15(20)17(3,22)16(21)14(10)9-18-13-6-4-5-12(8-13)11(2)19/h4-9,14,22H,1-3H3
InChI_3D	1S/C17H17NO4/c1-10-7-15(20)17(3,22)16(21)14(10)9-18-13-6-4-5-12(8-13)11(2)19/h4-9,14,22H,1-3H3/b18-9+/t14-,17-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,7,4,12,8,13,5,6,9,10,11,14,18,21,19,20,22/rA:39cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;s9;s5;s10s11;s8;s13;s14;s6w12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/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;1.7328,-.0038,0;-4.0131,2.7952,0;-1.5979,5.6707,0;1.7313,-1.0038,0;-4.0234,1.0452,0;0,3.7604,0;-5.3393,3.9175,0;-2.6845,1.6725,0;2.5995,.495,0;-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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.5234,1.0423,0;-4.5234,1.0482,0;-4.0264,.5452,0;-6.0576,2.8824,0;
Duplicates	CHEMBL5199853_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t1.sdf