CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185486 (2527275)

Formula C₂₀H₁₂FNO₃

MW 333.32

InChIKey YNGLHCZQWBZADO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

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 4.02

logP 4.4106

PSA 59.31

MR 94.1622

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.70994

PM7_Total_Energy_ev -4155.22824

PM7_Electronic_Energy_ev -28339.17763

PM7_Dipole_Debye 6.24412

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 330.71

PM7_COSMO_Volue_cubic_ang 361.29

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.3851677996756893

OPENEYE_Name 2-fluoro-~{N}-(9-oxoxanthen-3-yl)benzamide

SMILES c1ccc2c(c1)c(=O)c3ccc(cc3o2)NC(=O)c4ccccc4F

Canonical_SMILES O=C(c1ccccc1F)Nc1ccc2c(c1)oc1c(c2=O)cccc1

InChI 1/C20H12FNO3/c21-16-7-3-1-5-13(16)20(24)22-12-9-10-15-18(11-12)25-17-8-4-2-6-14(17)19(15)23/h1-11H,(H,22,24)/f/h22H

InChI_3D 1S/C20H12FNO3/c21-16-7-3-1-5-13(16)20(24)22-12-9-10-15-18(11-12)25-17-8-4-2-6-14(17)19(15)23/h1-11H,(H,22,24)

AuxInfo 1/1/N:2,1,4,3,7,5,10,9,8,6,11,15,14,12,13,18,16,17,19,20,25,21,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;s3;s4;;d5;s6;d7;s8d11;d9s12;s11d13;d10s14;s12s13;s14;s15s20;d19;d20;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:;9.5485,-1.5046,0;0,-1.0057,0;9.5533,-2.5046,0;.8679,.5079,0;4.3415,.5094,0;8.6829,-1.0037,0;5.2154,.0028,0;.8679,-1.5033,0;8.6837,-3.0089,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.8134,-1.508,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.8093,-2.5131,0;2.6012,.5067,0;6.9478,-1.0071,0;6.0813,-1.5062,0;2.5985,1.5067,0;6.9489,-.0071,0;2.6038,-1.5046,0;6.9443,-3.0148,0;-.4337,.2487,0;9.981,-1.2538,0;-.4326,-1.2564,0;9.9871,-2.7532,0;.8679,1.0079,0;4.3406,1.0094,0;8.6827,-.5037,0;5.6486,.2525,0;.8677,-2.0033,0;8.6862,-3.5089,0;4.3417,-2.0068,0;6.0808,-2.0062,0;

Duplicates CHEMBL5185486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185486.sdf

Formula	C₂₀H₁₂FNO₃
MW	333.32
InChIKey	YNGLHCZQWBZADO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
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	4.02
logP	4.4106
PSA	59.31
MR	94.1622
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.70994
PM7_Total_Energy_ev	-4155.22824
PM7_Electronic_Energy_ev	-28339.17763
PM7_Dipole_Debye	6.24412
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	330.71
PM7_COSMO_Volue_cubic_ang	361.29
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.3851677996756893
OPENEYE_Name	2-fluoro-~{N}-(9-oxoxanthen-3-yl)benzamide
SMILES	c1ccc2c(c1)c(=O)c3ccc(cc3o2)NC(=O)c4ccccc4F
Canonical_SMILES	O=C(c1ccccc1F)Nc1ccc2c(c1)oc1c(c2=O)cccc1
InChI	1/C20H12FNO3/c21-16-7-3-1-5-13(16)20(24)22-12-9-10-15-18(11-12)25-17-8-4-2-6-14(17)19(15)23/h1-11H,(H,22,24)/f/h22H
InChI_3D	1S/C20H12FNO3/c21-16-7-3-1-5-13(16)20(24)22-12-9-10-15-18(11-12)25-17-8-4-2-6-14(17)19(15)23/h1-11H,(H,22,24)
AuxInfo	1/1/N:2,1,4,3,7,5,10,9,8,6,11,15,14,12,13,18,16,17,19,20,25,21,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;s3;s4;;d5;s6;d7;s8d11;d9s12;s11d13;d10s14;s12s13;s14;s15s20;d19;d20;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:;9.5485,-1.5046,0;0,-1.0057,0;9.5533,-2.5046,0;.8679,.5079,0;4.3415,.5094,0;8.6829,-1.0037,0;5.2154,.0028,0;.8679,-1.5033,0;8.6837,-3.0089,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.8134,-1.508,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.8093,-2.5131,0;2.6012,.5067,0;6.9478,-1.0071,0;6.0813,-1.5062,0;2.5985,1.5067,0;6.9489,-.0071,0;2.6038,-1.5046,0;6.9443,-3.0148,0;-.4337,.2487,0;9.981,-1.2538,0;-.4326,-1.2564,0;9.9871,-2.7532,0;.8679,1.0079,0;4.3406,1.0094,0;8.6827,-.5037,0;5.6486,.2525,0;.8677,-2.0033,0;8.6862,-3.5089,0;4.3417,-2.0068,0;6.0808,-2.0062,0;
Duplicates	CHEMBL5185486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185486.sdf