CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107209_m2 (7671)

Formula C₂₅H₁₇FNO₃

MW 398.41

InChIKey ZNAAKGGGCYUIGB-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 -114.3196

PM7_Total_Energy_ev -4839.18727

PM7_Electronic_Energy_ev -37096.88424

PM7_Dipole_Debye 22.60624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.448

PM7_LUMO_Energy_ev 1.331

PM7_COSMO_Area_square_ang 397.09

PM7_COSMO_Volue_cubic_ang 450.28

PM7_Electron_Affinity_ev -1.331

PM7_Ionization_Energy_ev 5.448

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -2.0585

PM7_Electronigativity_ev 2.0585

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 0.6250807272459065

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

SMILES c1cc(cc(c1)OC)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES COc1cccc(c1)c1ccc2c(c1)CCc1c2nc2ccc(cc2c1C(=O)O)F

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

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

AuxInfo 1/1/N:25,1,2,6,3,23,7,4,24,5,9,10,8,13,12,16,20,19,14,17,11,18,15,21,22,30,26,27,28,29/E:(28,29)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;;;;s8;s3d9;s2d10s12;s4;d11;s9d14;s15;s5s11;d6s10;s7d8;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:2.6054,.4739,0;1.7327,-.0145,0;-.874,.5136,0;-1.7588,.0143,0;-5.2449,-.9818,0;2.616,1.479,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;.8811,1.4973,0;-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;1.7539,1.9958,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;2.6357,3.4866,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;1.7644,2.9958,0;-6.9809,-3.0014,0;3.0354,.2187,0;1.7275,-.5145,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;3.0524,1.7231,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;.45,1.7505,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.8811,3.051,0;2.3902,3.9222,0;3.0713,3.732,0;

Duplicates CHEMBL107209_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107209_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107209_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107209_m2.sdf

Formula	C₂₅H₁₇FNO₃
MW	398.41
InChIKey	ZNAAKGGGCYUIGB-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	-114.3196
PM7_Total_Energy_ev	-4839.18727
PM7_Electronic_Energy_ev	-37096.88424
PM7_Dipole_Debye	22.60624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.448
PM7_LUMO_Energy_ev	1.331
PM7_COSMO_Area_square_ang	397.09
PM7_COSMO_Volue_cubic_ang	450.28
PM7_Electron_Affinity_ev	-1.331
PM7_Ionization_Energy_ev	5.448
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-2.0585
PM7_Electronigativity_ev	2.0585
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	0.6250807272459065
OPENEYE_Name	9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1cc(cc(c1)OC)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	COc1cccc(c1)c1ccc2c(c1)CCc1c2nc2ccc(cc2c1C(=O)O)F
InChI	1/C25H18FNO3/c1-30-18-4-2-3-14(12-18)15-5-8-19-16(11-15)6-9-20-23(25(28)29)21-13-17(26)7-10-22(21)27-24(19)20/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29)/p-1/fC25H17FNO3/q-1
InChI_3D	1S/C25H18FNO3/c1-30-18-4-2-3-14(12-18)15-5-8-19-16(11-15)6-9-20-23(25(28)29)21-13-17(26)7-10-22(21)27-24(19)20/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29)
AuxInfo	1/1/N:25,1,2,6,3,23,7,4,24,5,9,10,8,13,12,16,20,19,14,17,11,18,15,21,22,30,26,27,28,29/E:(28,29)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;;;;s8;s3d9;s2d10s12;s4;d11;s9d14;s15;s5s11;d6s10;s7d8;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:2.6054,.4739,0;1.7327,-.0145,0;-.874,.5136,0;-1.7588,.0143,0;-5.2449,-.9818,0;2.616,1.479,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;.8811,1.4973,0;-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;1.7539,1.9958,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;2.6357,3.4866,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;1.7644,2.9958,0;-6.9809,-3.0014,0;3.0354,.2187,0;1.7275,-.5145,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;3.0524,1.7231,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;.45,1.7505,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.8811,3.051,0;2.3902,3.9222,0;3.0713,3.732,0;
Duplicates	CHEMBL107209_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107209_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107209_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107209_m2.sdf