CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191500 (2533833)

Formula C₁₅H₁₀FNO₃

MW 271.25

InChIKey NZVAJGQMEPAKJY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.1167

PSA 59.31

MR 74.2607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.72194

PM7_Total_Energy_ev -3515.02141

PM7_Electronic_Energy_ev -21466.62387

PM7_Dipole_Debye 4.68337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 275.59

PM7_COSMO_Volue_cubic_ang 293.62

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.3549237575757576

OPENEYE_Name ~{N}-(5-fluoro-9-oxo-xanthen-3-yl)acetamide

SMILES c1cc2c(c(c1)F)oc3cc(ccc3c2=O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)oc1c(c2=O)cccc1F

InChI 1/C15H10FNO3/c1-8(18)17-9-5-6-10-13(7-9)20-15-11(14(10)19)3-2-4-12(15)16/h2-7H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H10FNO3/c1-8(18)17-9-5-6-10-13(7-9)20-15-11(14(10)19)3-2-4-12(15)16/h2-7H,1H3,(H,17,18)

AuxInfo 1/1/N:15,1,2,5,4,3,6,14,9,8,7,12,10,13,11,20,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;s14;s9s14;d13;d14;s10s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;/rC:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;6.0813,-1.5062,0;2.5985,1.5067,0;6.9489,-.0071,0;2.6038,-1.5046,0;.8676,-2.5033,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;8.0638,-1.0752,0;8.2461,-1.7584,0;7.5629,-1.9407,0;6.0808,-2.0062,0;

Duplicates CHEMBL5191500

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191500.sdf

Formula	C₁₅H₁₀FNO₃
MW	271.25
InChIKey	NZVAJGQMEPAKJY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.1167
PSA	59.31
MR	74.2607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.72194
PM7_Total_Energy_ev	-3515.02141
PM7_Electronic_Energy_ev	-21466.62387
PM7_Dipole_Debye	4.68337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	275.59
PM7_COSMO_Volue_cubic_ang	293.62
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.3549237575757576
OPENEYE_Name	~{N}-(5-fluoro-9-oxo-xanthen-3-yl)acetamide
SMILES	c1cc2c(c(c1)F)oc3cc(ccc3c2=O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)oc1c(c2=O)cccc1F
InChI	1/C15H10FNO3/c1-8(18)17-9-5-6-10-13(7-9)20-15-11(14(10)19)3-2-4-12(15)16/h2-7H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H10FNO3/c1-8(18)17-9-5-6-10-13(7-9)20-15-11(14(10)19)3-2-4-12(15)16/h2-7H,1H3,(H,17,18)
AuxInfo	1/1/N:15,1,2,5,4,3,6,14,9,8,7,12,10,13,11,20,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;s14;s9s14;d13;d14;s10s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;/rC:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;6.0813,-1.5062,0;2.5985,1.5067,0;6.9489,-.0071,0;2.6038,-1.5046,0;.8676,-2.5033,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;8.0638,-1.0752,0;8.2461,-1.7584,0;7.5629,-1.9407,0;6.0808,-2.0062,0;
Duplicates	CHEMBL5191500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191500.sdf