CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199822_t1 (2542820)

Formula C₁₁H₁₀FNO₂

MW 207.21

InChIKey CALZEKFYKGJOPK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.9121

PSA 46.5

MR 55.85

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.78905

PM7_Total_Energy_ev -2725.54395

PM7_Electronic_Energy_ev -13518.09612

PM7_Dipole_Debye 0.46611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 245.34

PM7_COSMO_Volue_cubic_ang 248.18

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.7295

PM7_Electronigativity_ev 5.7295

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 4.333619834983498

OPENEYE_Name (~{E})-5-(4-fluorophenyl)-~{N}-oxo-pent-4-enamide

SMILES c1cc(ccc1C=CCCC(=O)N=O)F

Canonical_SMILES O=NC(=O)CC/C=C/c1ccc(cc1)F

InChI 1/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1,3,5-8H,2,4H2

InChI_3D 1S/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1,3,5-8H,2,4H2/b3-1+

AuxInfo 1/0/N:8,9,7,10,1,2,3,4,5,6,11,15,12,13,14/E:(5,6)(7,8)/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;s11;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;.866,-3.5,0;.866,-4.5,0;1.7321,-5,0;0,-5,0;1.732,-6,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;

Duplicates CHEMBL5199822_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.sdf

Formula	C₁₁H₁₀FNO₂
MW	207.21
InChIKey	CALZEKFYKGJOPK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.9121
PSA	46.5
MR	55.85
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.78905
PM7_Total_Energy_ev	-2725.54395
PM7_Electronic_Energy_ev	-13518.09612
PM7_Dipole_Debye	0.46611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	245.34
PM7_COSMO_Volue_cubic_ang	248.18
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.7295
PM7_Electronigativity_ev	5.7295
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	4.333619834983498
OPENEYE_Name	(~{E})-5-(4-fluorophenyl)-~{N}-oxo-pent-4-enamide
SMILES	c1cc(ccc1C=CCCC(=O)N=O)F
Canonical_SMILES	O=NC(=O)CC/C=C/c1ccc(cc1)F
InChI	1/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1,3,5-8H,2,4H2
InChI_3D	1S/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1,3,5-8H,2,4H2/b3-1+
AuxInfo	1/0/N:8,9,7,10,1,2,3,4,5,6,11,15,12,13,14/E:(5,6)(7,8)/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;s11;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;.866,-3.5,0;.866,-4.5,0;1.7321,-5,0;0,-5,0;1.732,-6,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;
Duplicates	CHEMBL5199822_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.sdf