CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104766_m2 (4959)

Formula C₂₅H₁₇FNO₂

MW 382.41

InChIKey DWEQAQLKCADLAO-YLRVJLQANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

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 5.8

logP 5.8131

PSA 50.19

MR 112.316

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.4955

PM7_Total_Energy_ev -4544.43499

PM7_Electronic_Energy_ev -34933.01928

PM7_Dipole_Debye 19.96824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.456

PM7_LUMO_Energy_ev 1.391

PM7_COSMO_Area_square_ang 386.68

PM7_COSMO_Volue_cubic_ang 437.92

PM7_Electron_Affinity_ev -1.391

PM7_Ionization_Energy_ev 5.456

PM7_Energy_Gap_ev 6.847

PM7_Global_Hardness_ev 3.4235

PM7_Global_Softness_ev 0.2920987293705272

PM7_Chemical_Potential_ev -2.0325

PM7_Electronigativity_ev 2.0325

PM7_Back_Donation_Energy_ev -0.855875

PM7_Electrophilicity_ev 0.6033381407915875

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

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

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1cccc(c1)C

InChI 1/C25H18FNO2/c1-14-3-2-4-15(11-14)16-5-8-19-17(12-16)6-9-20-23(25(28)29)21-13-18(26)7-10-22(21)27-24(19)20/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29)/p-1/fC25H17FNO2/q-1

InChI_3D 1S/C25H18FNO2/c1-14-3-2-4-15(11-14)16-5-8-19-17(12-16)6-9-20-23(25(28)29)21-13-18(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:25,1,5,2,3,23,7,4,24,6,10,9,8,18,13,12,16,20,14,17,11,19,15,21,22,29,26,27,28/E:(28,29)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;;;;s8;s3d9;s2d10s12;s4;d11;s9d14;s15;d5s10;s6s11;s7d8;s14d17;s15;s16;s17s23;s18;d19s21;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s25;/rC:3.2583,.843,0;2.3856,.3546,0;-.874,.5136,0;-1.7588,.0143,0;3.2689,1.8481,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;1.534,1.8664,0;-4.3785,-2.5002,0;;1.5234,.8612,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;2.4068,2.3649,0;-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;2.4173,3.3648,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.6883,.5878,0;2.3804,-.1454,0;-.8696,1.0136,0;-2.1902,.267,0;3.7052,2.0922,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;1.1029,2.1196,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.9173,3.3596,0;1.9173,3.3701,0;2.4226,3.8648,0;

Duplicates CHEMBL104766_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104766_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104766_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104766_m2.sdf

Formula	C₂₅H₁₇FNO₂
MW	382.41
InChIKey	DWEQAQLKCADLAO-YLRVJLQANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
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	5.8
logP	5.8131
PSA	50.19
MR	112.316
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.4955
PM7_Total_Energy_ev	-4544.43499
PM7_Electronic_Energy_ev	-34933.01928
PM7_Dipole_Debye	19.96824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.456
PM7_LUMO_Energy_ev	1.391
PM7_COSMO_Area_square_ang	386.68
PM7_COSMO_Volue_cubic_ang	437.92
PM7_Electron_Affinity_ev	-1.391
PM7_Ionization_Energy_ev	5.456
PM7_Energy_Gap_ev	6.847
PM7_Global_Hardness_ev	3.4235
PM7_Global_Softness_ev	0.2920987293705272
PM7_Chemical_Potential_ev	-2.0325
PM7_Electronigativity_ev	2.0325
PM7_Back_Donation_Energy_ev	-0.855875
PM7_Electrophilicity_ev	0.6033381407915875
OPENEYE_Name	9-fluoro-3-(m-tolyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1cc(cc(c1)C)c2ccc-3c(c2)CCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1cccc(c1)C
InChI	1/C25H18FNO2/c1-14-3-2-4-15(11-14)16-5-8-19-17(12-16)6-9-20-23(25(28)29)21-13-18(26)7-10-22(21)27-24(19)20/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29)/p-1/fC25H17FNO2/q-1
InChI_3D	1S/C25H18FNO2/c1-14-3-2-4-15(11-14)16-5-8-19-17(12-16)6-9-20-23(25(28)29)21-13-18(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:25,1,5,2,3,23,7,4,24,6,10,9,8,18,13,12,16,20,14,17,11,19,15,21,22,29,26,27,28/E:(28,29)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCNO-OFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;;;;s8;s3d9;s2d10s12;s4;d11;s9d14;s15;d5s10;s6s11;s7d8;s14d17;s15;s16;s17s23;s18;d19s21;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s25;/rC:3.2583,.843,0;2.3856,.3546,0;-.874,.5136,0;-1.7588,.0143,0;3.2689,1.8481,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;1.534,1.8664,0;-4.3785,-2.5002,0;;1.5234,.8612,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;2.4068,2.3649,0;-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;2.4173,3.3648,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;3.6883,.5878,0;2.3804,-.1454,0;-.8696,1.0136,0;-2.1902,.267,0;3.7052,2.0922,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;1.1029,2.1196,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.9173,3.3596,0;1.9173,3.3701,0;2.4226,3.8648,0;
Duplicates	CHEMBL104766_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104766_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104766_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104766_m2.sdf