CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190593_t1 (2532831)

Formula C₁₁H₁₀FNO₂

MW 207.21

InChIKey CSXCEZMWNUAVDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -26.94789

PM7_Total_Energy_ev -2725.55022

PM7_Electronic_Energy_ev -13591.68467

PM7_Dipole_Debye 1.4438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.931

PM7_COSMO_Area_square_ang 245.15

PM7_COSMO_Volue_cubic_ang 247.41

PM7_Electron_Affinity_ev 1.931

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.7795

PM7_Electronigativity_ev 5.7795

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 4.339693419514097

OPENEYE_Name (~{E})-5-(3-fluorophenyl)-~{N}-oxo-pent-4-enamide

SMILES c1cc(cc(c1)F)C=CCCC(=O)N=O

Canonical_SMILES O=NC(=O)CC/C=C/c1cccc(c1)F

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

InChI_3D 1S/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1,3-6,8H,2,7H2/b4-1+

AuxInfo 1/0/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;s10;s11;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0622,-.51,0;5.194,-2.0088,0;6.9275,-1.0113,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;4.5808,-.0749,0;4.0795,-.9402,0;

Duplicates CHEMBL5190593_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t1.sdf

Formula	C₁₁H₁₀FNO₂
MW	207.21
InChIKey	CSXCEZMWNUAVDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-26.94789
PM7_Total_Energy_ev	-2725.55022
PM7_Electronic_Energy_ev	-13591.68467
PM7_Dipole_Debye	1.4438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.931
PM7_COSMO_Area_square_ang	245.15
PM7_COSMO_Volue_cubic_ang	247.41
PM7_Electron_Affinity_ev	1.931
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.7795
PM7_Electronigativity_ev	5.7795
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	4.339693419514097
OPENEYE_Name	(~{E})-5-(3-fluorophenyl)-~{N}-oxo-pent-4-enamide
SMILES	c1cc(cc(c1)F)C=CCCC(=O)N=O
Canonical_SMILES	O=NC(=O)CC/C=C/c1cccc(c1)F
InChI	1/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1,3-6,8H,2,7H2
InChI_3D	1S/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1,3-6,8H,2,7H2/b4-1+
AuxInfo	1/0/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;s10;s11;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0622,-.51,0;5.194,-2.0088,0;6.9275,-1.0113,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;4.5808,-.0749,0;4.0795,-.9402,0;
Duplicates	CHEMBL5190593_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t1.sdf