CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107224_m2 (7687)

Formula C₂₂H₁₃FNO₂S

MW 374.41

InChIKey UDDGMKJDDXTMEC-PWQRWDOENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.5662

PSA 78.43

MR 105.227

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.07165

PM7_Total_Energy_ev -4298.15147

PM7_Electronic_Energy_ev -31520.05216

PM7_Dipole_Debye 19.10988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.454

PM7_LUMO_Energy_ev 1.04

PM7_COSMO_Area_square_ang 361.22

PM7_COSMO_Volue_cubic_ang 410.77

PM7_Electron_Affinity_ev -1.04

PM7_Ionization_Energy_ev 5.454

PM7_Energy_Gap_ev 6.494

PM7_Global_Hardness_ev 3.247

PM7_Global_Softness_ev 0.3079765937788728

PM7_Chemical_Potential_ev -2.207

PM7_Electronigativity_ev 2.207

PM7_Back_Donation_Energy_ev -0.81175

PM7_Electrophilicity_ev 0.7500537419156144

OPENEYE_Name 9-fluoro-3-(3-thienyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate

SMILES c1cc-2c(cc1c3ccsc3)CCc4c2nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1ccsc1

InChI 1/C22H14FNO2S/c23-15-3-6-19-18(10-15)20(22(25)26)17-5-2-13-9-12(14-7-8-27-11-14)1-4-16(13)21(17)24-19/h1,3-4,6-11H,2,5H2,(H,25,26)/p-1/fC22H13FNO2S/q-1

InChI_3D 1S/C22H14FNO2S/c23-15-3-6-19-18(10-15)20(22(25)26)17-5-2-13-9-12(14-7-8-27-11-14)1-4-16(13)21(17)24-19/h1,3-4,6-11H,2,5H2,(H,25,26)

AuxInfo 1/1/N:1,21,4,2,22,3,5,8,7,6,9,11,15,13,18,12,16,10,17,14,19,20,26,23,24,25,27/E:(25,26)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;s6;s1d7;s2;s5d9s11;d10;s7d12;s14;s3s10;s4d6;s12d16;s14;s15;s16s21;d17s19;s20;d20;s18;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;/rC:-.874,.5136,0;-1.7588,.0143,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;.983,1.4873,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;1.9633,1.6849,0;1.7813,.0754,0;-4.3785,-2.5002,0;;-1.7617,-.9968,0;.8705,.4921,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;2.4596,.8163,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.6146,1.8252,0;-5.2444,-3.4996,0;.4201,-1.2671,0;2.17,2.1402,0;1.8807,-.4147,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL107224_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107224_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107224_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107224_m2.sdf

Formula	C₂₂H₁₃FNO₂S
MW	374.41
InChIKey	UDDGMKJDDXTMEC-PWQRWDOENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.5662
PSA	78.43
MR	105.227
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.07165
PM7_Total_Energy_ev	-4298.15147
PM7_Electronic_Energy_ev	-31520.05216
PM7_Dipole_Debye	19.10988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.454
PM7_LUMO_Energy_ev	1.04
PM7_COSMO_Area_square_ang	361.22
PM7_COSMO_Volue_cubic_ang	410.77
PM7_Electron_Affinity_ev	-1.04
PM7_Ionization_Energy_ev	5.454
PM7_Energy_Gap_ev	6.494
PM7_Global_Hardness_ev	3.247
PM7_Global_Softness_ev	0.3079765937788728
PM7_Chemical_Potential_ev	-2.207
PM7_Electronigativity_ev	2.207
PM7_Back_Donation_Energy_ev	-0.81175
PM7_Electrophilicity_ev	0.7500537419156144
OPENEYE_Name	9-fluoro-3-(3-thienyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1cc-2c(cc1c3ccsc3)CCc4c2nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1ccsc1
InChI	1/C22H14FNO2S/c23-15-3-6-19-18(10-15)20(22(25)26)17-5-2-13-9-12(14-7-8-27-11-14)1-4-16(13)21(17)24-19/h1,3-4,6-11H,2,5H2,(H,25,26)/p-1/fC22H13FNO2S/q-1
InChI_3D	1S/C22H14FNO2S/c23-15-3-6-19-18(10-15)20(22(25)26)17-5-2-13-9-12(14-7-8-27-11-14)1-4-16(13)21(17)24-19/h1,3-4,6-11H,2,5H2,(H,25,26)
AuxInfo	1/1/N:1,21,4,2,22,3,5,8,7,6,9,11,15,13,18,12,16,10,17,14,19,20,26,23,24,25,27/E:(25,26)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;s6;s1d7;s2;s5d9s11;d10;s7d12;s14;s3s10;s4d6;s12d16;s14;s15;s16s21;d17s19;s20;d20;s18;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;/rC:-.874,.5136,0;-1.7588,.0143,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;.983,1.4873,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;1.9633,1.6849,0;1.7813,.0754,0;-4.3785,-2.5002,0;;-1.7617,-.9968,0;.8705,.4921,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;2.4596,.8163,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.6146,1.8252,0;-5.2444,-3.4996,0;.4201,-1.2671,0;2.17,2.1402,0;1.8807,-.4147,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL107224_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107224_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107224_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107224_m2.sdf