CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108150 (8714)

Formula C₁₄H₁₂ClNO₄

MW 293.71

InChIKey XZGILXJJPMEHTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.8524

PSA 79.39

MR 75.6845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.63111

PM7_Total_Energy_ev -3515.21802

PM7_Electronic_Energy_ev -21794.13052

PM7_Dipole_Debye 5.21412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 305.41

PM7_COSMO_Volue_cubic_ang 319.52

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.2807039358235146

OPENEYE_Name ethyl (~{Z})-4-(5-chloro-1~{H}-indol-3-yl)-4-hydroxy-2-oxo-but-3-enoate

SMILES c1cc(cc2c1[nH]cc2C(=CC(=O)C(=O)OCC)O)Cl

Canonical_SMILES CCOC(=O)C(=O)/C=C(/c1c[nH]c2c1cc(Cl)cc2)O

InChI 1/C14H12ClNO4/c1-2-20-14(19)13(18)6-12(17)10-7-16-11-4-3-8(15)5-9(10)11/h3-7,16-17H,2H2,1H3

InChI_3D 1S/C14H12ClNO4/c1-2-20-14(19)13(18)6-12(17)10-7-16-11-4-3-8(15)5-9(10)11/h3-7,16-17H,2H2,1H3/b12-6-

AuxInfo 1/0/N:13,14,2,1,3,9,4,8,5,6,7,10,11,12,20,15,18,16,17,19/rA:32nCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6w9;s9;s11;;s13;s4s7;d11;d12;s10;s12s14;s8;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s15;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;1.9734,-3.7009,0;.944,-6.1382,0;1.6132,-5.3951,0;2.6938,1.3169,0;3.6207,-3.1657,0;.9953,-3.4929,0;3.9809,-1.4715,0;2.2824,-4.6519,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8445,-1.9027,0;1.3156,-6.4727,0;.5725,-5.8036,0;.6095,-6.5097,0;1.2417,-5.0605,0;1.9848,-5.7296,0;2.8483,1.7924,0;4.3155,-1.1,0;

Duplicates CHEMBL108150

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108150.sdf

Formula	C₁₄H₁₂ClNO₄
MW	293.71
InChIKey	XZGILXJJPMEHTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.8524
PSA	79.39
MR	75.6845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.63111
PM7_Total_Energy_ev	-3515.21802
PM7_Electronic_Energy_ev	-21794.13052
PM7_Dipole_Debye	5.21412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	305.41
PM7_COSMO_Volue_cubic_ang	319.52
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.2807039358235146
OPENEYE_Name	ethyl (~{Z})-4-(5-chloro-1~{H}-indol-3-yl)-4-hydroxy-2-oxo-but-3-enoate
SMILES	c1cc(cc2c1[nH]cc2C(=CC(=O)C(=O)OCC)O)Cl
Canonical_SMILES	CCOC(=O)C(=O)/C=C(/c1c[nH]c2c1cc(Cl)cc2)O
InChI	1/C14H12ClNO4/c1-2-20-14(19)13(18)6-12(17)10-7-16-11-4-3-8(15)5-9(10)11/h3-7,16-17H,2H2,1H3
InChI_3D	1S/C14H12ClNO4/c1-2-20-14(19)13(18)6-12(17)10-7-16-11-4-3-8(15)5-9(10)11/h3-7,16-17H,2H2,1H3/b12-6-
AuxInfo	1/0/N:13,14,2,1,3,9,4,8,5,6,7,10,11,12,20,15,18,16,17,19/rA:32nCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6w9;s9;s11;;s13;s4s7;d11;d12;s10;s12s14;s8;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s15;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;1.9734,-3.7009,0;.944,-6.1382,0;1.6132,-5.3951,0;2.6938,1.3169,0;3.6207,-3.1657,0;.9953,-3.4929,0;3.9809,-1.4715,0;2.2824,-4.6519,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8445,-1.9027,0;1.3156,-6.4727,0;.5725,-5.8036,0;.6095,-6.5097,0;1.2417,-5.0605,0;1.9848,-5.7296,0;2.8483,1.7924,0;4.3155,-1.1,0;
Duplicates	CHEMBL108150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108150.sdf