CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106515_m2 (6880)

Formula C₂₅H₁₇FNO₃

MW 398.41

InChIKey PSHMSYXJEHMHSL-KIUCRHGGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.5133

PSA 59.42

MR 113.842

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.61215

PM7_Total_Energy_ev -4839.07091

PM7_Electronic_Energy_ev -37951.11115

PM7_Dipole_Debye 20.76446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.443

PM7_LUMO_Energy_ev 1.323

PM7_COSMO_Area_square_ang 390.15

PM7_COSMO_Volue_cubic_ang 451.26

PM7_Electron_Affinity_ev -1.323

PM7_Ionization_Energy_ev 5.443

PM7_Energy_Gap_ev 6.766

PM7_Global_Hardness_ev 3.383

PM7_Global_Softness_ev 0.29559562518474725

PM7_Chemical_Potential_ev -2.06

PM7_Electronigativity_ev 2.06

PM7_Back_Donation_Energy_ev -0.84575

PM7_Electrophilicity_ev 0.6271947975169967

OPENEYE_Name 9-fluoro-3-(2-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate

SMILES c1ccc(c(c1)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F)OC

Canonical_SMILES COc1ccccc1c1ccc2c(c1)CCc1c2nc2ccc(cc2c1C(=O)O)F

InChI 1/C25H18FNO3/c1-30-22-5-3-2-4-17(22)14-6-9-18-15(12-14)7-10-19-23(25(28)29)20-13-16(26)8-11-21(20)27-24(18)19/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)/p-1/fC25H17FNO3/q-1

InChI_3D 1S/C25H18FNO3/c1-30-22-5-3-2-4-17(22)14-6-9-18-15(12-14)7-10-19-23(25(28)29)20-13-16(26)8-11-21(20)27-24(18)19/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)

AuxInfo 1/1/N:25,1,2,3,7,4,23,8,5,24,6,10,9,12,16,20,13,14,17,11,18,19,15,21,22,30,26,27,28,29/E:(28,29)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6;;;s9;s4d10;d3s12;s5;d11;s10d14;s15;s6s11;d7s13;s8d9;s14d17;s15;s16;s17s23;;d18s21;s22;d22;s19s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s25;/rC:1.7472,1.9895,0;2.6116,1.4867,0;.8767,1.4973,0;-.874,.5136,0;-1.7588,.0143,0;-5.2449,-.9818,0;2.6055,.4815,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;;.8705,.4921,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;1.7349,-.0209,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;2.5917,-1.5262,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;1.7288,-1.0209,0;-6.9809,-3.0014,0;1.7503,2.4895,0;3.0458,1.7347,0;.4456,1.7506,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;3.0377,.2301,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.8444,-1.0947,0;2.3391,-1.9576,0;3.0232,-1.7788,0;

Duplicates CHEMBL106515_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106515_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106515_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106515_m2.sdf

Formula	C₂₅H₁₇FNO₃
MW	398.41
InChIKey	PSHMSYXJEHMHSL-KIUCRHGGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.5133
PSA	59.42
MR	113.842
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.61215
PM7_Total_Energy_ev	-4839.07091
PM7_Electronic_Energy_ev	-37951.11115
PM7_Dipole_Debye	20.76446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.443
PM7_LUMO_Energy_ev	1.323
PM7_COSMO_Area_square_ang	390.15
PM7_COSMO_Volue_cubic_ang	451.26
PM7_Electron_Affinity_ev	-1.323
PM7_Ionization_Energy_ev	5.443
PM7_Energy_Gap_ev	6.766
PM7_Global_Hardness_ev	3.383
PM7_Global_Softness_ev	0.29559562518474725
PM7_Chemical_Potential_ev	-2.06
PM7_Electronigativity_ev	2.06
PM7_Back_Donation_Energy_ev	-0.84575
PM7_Electrophilicity_ev	0.6271947975169967
OPENEYE_Name	9-fluoro-3-(2-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1ccc(c(c1)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F)OC
Canonical_SMILES	COc1ccccc1c1ccc2c(c1)CCc1c2nc2ccc(cc2c1C(=O)O)F
InChI	1/C25H18FNO3/c1-30-22-5-3-2-4-17(22)14-6-9-18-15(12-14)7-10-19-23(25(28)29)20-13-16(26)8-11-21(20)27-24(18)19/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)/p-1/fC25H17FNO3/q-1
InChI_3D	1S/C25H18FNO3/c1-30-22-5-3-2-4-17(22)14-6-9-18-15(12-14)7-10-19-23(25(28)29)20-13-16(26)8-11-21(20)27-24(18)19/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29)
AuxInfo	1/1/N:25,1,2,3,7,4,23,8,5,24,6,10,9,12,16,20,13,14,17,11,18,19,15,21,22,30,26,27,28,29/E:(28,29)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6;;;s9;s4d10;d3s12;s5;d11;s10d14;s15;s6s11;d7s13;s8d9;s14d17;s15;s16;s17s23;;d18s21;s22;d22;s19s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s25;/rC:1.7472,1.9895,0;2.6116,1.4867,0;.8767,1.4973,0;-.874,.5136,0;-1.7588,.0143,0;-5.2449,-.9818,0;2.6055,.4815,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;;.8705,.4921,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;1.7349,-.0209,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;2.5917,-1.5262,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;1.7288,-1.0209,0;-6.9809,-3.0014,0;1.7503,2.4895,0;3.0458,1.7347,0;.4456,1.7506,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;3.0377,.2301,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.8444,-1.0947,0;2.3391,-1.9576,0;3.0232,-1.7788,0;
Duplicates	CHEMBL106515_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106515_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106515_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106515_m2.sdf