CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106930_m2 (7356)

Formula C₂₄H₁₅FNO₂

MW 368.39

InChIKey ZHOPUQNIZZCTCN-GBMBWSCBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

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 5.51

logP 5.5047

PSA 50.19

MR 107.35

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.11137

PM7_Total_Energy_ev -4394.21813

PM7_Electronic_Energy_ev -33613.0281

PM7_Dipole_Debye 16.18794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.432

PM7_LUMO_Energy_ev 1.594

PM7_COSMO_Area_square_ang 363.62

PM7_COSMO_Volue_cubic_ang 418.88

PM7_Electron_Affinity_ev -1.594

PM7_Ionization_Energy_ev 5.432

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -1.919

PM7_Electronigativity_ev 1.919

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 0.5241333617990321

OPENEYE_Name 9-fluoro-4-phenyl-5,6-dihydrobenzo[c]acridine-7-carboxylate

SMILES c1ccc(cc1)c2cccc-3c2CCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2cccc(c2CC1)c1ccccc1

InChI 1/C24H16FNO2/c25-15-9-12-21-20(13-15)22(24(27)28)19-11-10-17-16(14-5-2-1-3-6-14)7-4-8-18(17)23(19)26-21/h1-9,12-13H,10-11H2,(H,27,28)/p-1/fC24H15FNO2/q-1

InChI_3D 1S/C24H16FNO2/c25-15-9-12-21-20(13-15)22(24(27)28)19-11-10-17-16(14-5-2-1-3-6-14)7-4-8-18(17)23(19)26-21/h1-9,12-13H,10-11H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,23,24,9,11,13,20,14,17,15,18,12,19,16,21,22,28,25,26,27/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;s11;d5s6;s7s13;d8;d12;d14s15;s16;s9s12;s10d11;s15d18;s16;s17;s18s23;d19s21;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;/rC:3.2288,-2.9229,0;2.3596,-3.4176,0;3.2408,-1.923,0;-.874,.5136,0;1.4937,-2.9071,0;2.3748,-1.4125,0;;-1.7588,.0143,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-4.3785,-2.5002,0;1.4969,-1.9019,0;-.0106,-1.0132,0;-1.7617,-.9968,0;-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;3.6595,-3.1769,0;2.3558,-3.9176,0;3.6764,-1.6776,0;-.8696,1.0136,0;1.0592,-3.1544,0;2.3809,-.9125,0;.4353,.2461,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL106930_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106930_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106930_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106930_m2.sdf

Formula	C₂₄H₁₅FNO₂
MW	368.39
InChIKey	ZHOPUQNIZZCTCN-GBMBWSCBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
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	5.51
logP	5.5047
PSA	50.19
MR	107.35
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.11137
PM7_Total_Energy_ev	-4394.21813
PM7_Electronic_Energy_ev	-33613.0281
PM7_Dipole_Debye	16.18794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.432
PM7_LUMO_Energy_ev	1.594
PM7_COSMO_Area_square_ang	363.62
PM7_COSMO_Volue_cubic_ang	418.88
PM7_Electron_Affinity_ev	-1.594
PM7_Ionization_Energy_ev	5.432
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-1.919
PM7_Electronigativity_ev	1.919
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	0.5241333617990321
OPENEYE_Name	9-fluoro-4-phenyl-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1ccc(cc1)c2cccc-3c2CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2cccc(c2CC1)c1ccccc1
InChI	1/C24H16FNO2/c25-15-9-12-21-20(13-15)22(24(27)28)19-11-10-17-16(14-5-2-1-3-6-14)7-4-8-18(17)23(19)26-21/h1-9,12-13H,10-11H2,(H,27,28)/p-1/fC24H15FNO2/q-1
InChI_3D	1S/C24H16FNO2/c25-15-9-12-21-20(13-15)22(24(27)28)19-11-10-17-16(14-5-2-1-3-6-14)7-4-8-18(17)23(19)26-21/h1-9,12-13H,10-11H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,23,24,9,11,13,20,14,17,15,18,12,19,16,21,22,28,25,26,27/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;s11;d5s6;s7s13;d8;d12;d14s15;s16;s9s12;s10d11;s15d18;s16;s17;s18s23;d19s21;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;/rC:3.2288,-2.9229,0;2.3596,-3.4176,0;3.2408,-1.923,0;-.874,.5136,0;1.4937,-2.9071,0;2.3748,-1.4125,0;;-1.7588,.0143,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-4.3785,-2.5002,0;1.4969,-1.9019,0;-.0106,-1.0132,0;-1.7617,-.9968,0;-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;3.6595,-3.1769,0;2.3558,-3.9176,0;3.6764,-1.6776,0;-.8696,1.0136,0;1.0592,-3.1544,0;2.3809,-.9125,0;.4353,.2461,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL106930_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106930_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106930_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106930_m2.sdf