CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199853_t0 (2542846)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey GBCVZACVAOFNDK-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.1071

PSA 83.47

MR 82.936

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.36628

PM7_Total_Energy_ev -3684.36003

PM7_Electronic_Energy_ev -25559.79819

PM7_Dipole_Debye 4.70712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 324.4

PM7_COSMO_Volue_cubic_ang 358.31

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.4412730456985727

OPENEYE_Name (2~{R},6~{Z})-6-[(3-acetylanilino)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)C(=O)C

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)/C/1=CNc1cccc(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/h4-9,18,22H,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/h4-9,18,22H,1-3H3/b14-9-/t17-/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;w9;s5;s10s11;s8;s13;s14;s6s12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s22;/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;1.7328,-.0038,0;-1.7291,6.7655,0;.8713,5.2591,0;1.7313,-1.0038,0;-3.4546,6.4735,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;2.5995,.495,0;-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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.433,3.2604,0;-1.9963,8.7943,0;

Duplicates CHEMBL5199853_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	GBCVZACVAOFNDK-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.1071
PSA	83.47
MR	82.936
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.36628
PM7_Total_Energy_ev	-3684.36003
PM7_Electronic_Energy_ev	-25559.79819
PM7_Dipole_Debye	4.70712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	324.4
PM7_COSMO_Volue_cubic_ang	358.31
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.4412730456985727
OPENEYE_Name	(2~{R},6~{Z})-6-[(3-acetylanilino)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)C(=O)C
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)/C/1=CNc1cccc(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/h4-9,18,22H,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/h4-9,18,22H,1-3H3/b14-9-/t17-/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;w9;s5;s10s11;s8;s13;s14;s6s12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s22;/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;1.7328,-.0038,0;-1.7291,6.7655,0;.8713,5.2591,0;1.7313,-1.0038,0;-3.4546,6.4735,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;2.5995,.495,0;-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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.433,3.2604,0;-1.9963,8.7943,0;
Duplicates	CHEMBL5199853_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.sdf