CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104712_m2 (4905)

Formula C₂₄H₁₅FNO₂

MW 368.39

InChIKey FBWJCDJWYZBUMT-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 -76.01778

PM7_Total_Energy_ev -4394.28557

PM7_Electronic_Energy_ev -33292.76005

PM7_Dipole_Debye 18.59288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.463

PM7_LUMO_Energy_ev 1.518

PM7_COSMO_Area_square_ang 368.34

PM7_COSMO_Volue_cubic_ang 417.54

PM7_Electron_Affinity_ev -1.518

PM7_Ionization_Energy_ev 5.463

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -1.9725

PM7_Electronigativity_ev 1.9725

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 0.5573350880962613

OPENEYE_Name 9-fluoro-2-phenyl-5,6-dihydrobenzo[c]acridine-7-carboxylate

SMILES c1ccc(cc1)c2ccc3c(c2)-c4c(c(c5cc(ccc5n4)F)C(=O)[O-])CC3

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2cc(ccc2CC1)c1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,23,9,24,8,11,10,13,17,14,20,18,15,12,19,16,21,22,28,25,26,27/E:(2,3)(4,5)(27,28)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d11s13;s11;d12;s7d15;s16;s8s12;s9d10;s15d18;s16;s17;s18s23;d19s21;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;/rC:-.8476,3.5239,0;.0155,3.0188,0;-1.7195,3.034,0;.0067,2.0136,0;-1.7283,2.0288,0;;-.0106,-1.0132,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3785,-2.5002,0;-.8652,1.5136,0;-.874,.5136,0;-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;-.8432,4.0239,0;.4503,3.2656,0;-2.1499,3.2884,0;.4382,1.7611,0;-2.1642,1.7839,0;.4353,.2461,0;.4201,-1.2671,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL104712_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104712_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104712_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104712_m2.sdf

Formula	C₂₄H₁₅FNO₂
MW	368.39
InChIKey	FBWJCDJWYZBUMT-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	-76.01778
PM7_Total_Energy_ev	-4394.28557
PM7_Electronic_Energy_ev	-33292.76005
PM7_Dipole_Debye	18.59288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.463
PM7_LUMO_Energy_ev	1.518
PM7_COSMO_Area_square_ang	368.34
PM7_COSMO_Volue_cubic_ang	417.54
PM7_Electron_Affinity_ev	-1.518
PM7_Ionization_Energy_ev	5.463
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-1.9725
PM7_Electronigativity_ev	1.9725
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	0.5573350880962613
OPENEYE_Name	9-fluoro-2-phenyl-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1ccc(cc1)c2ccc3c(c2)-c4c(c(c5cc(ccc5n4)F)C(=O)[O-])CC3
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2cc(ccc2CC1)c1ccccc1
InChI	1/C24H16FNO2/c25-17-9-11-21-20(13-17)22(24(27)28)18-10-8-15-6-7-16(12-19(15)23(18)26-21)14-4-2-1-3-5-14/h1-7,9,11-13H,8,10H2,(H,27,28)/p-1/fC24H15FNO2/q-1
InChI_3D	1S/C24H16FNO2/c25-17-9-11-21-20(13-17)22(24(27)28)18-10-8-15-6-7-16(12-19(15)23(18)26-21)14-4-2-1-3-5-14/h1-7,9,11-13H,8,10H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,7,6,23,9,24,8,11,10,13,17,14,20,18,15,12,19,16,21,22,28,25,26,27/E:(2,3)(4,5)(27,28)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d11s13;s11;d12;s7d15;s16;s8s12;s9d10;s15d18;s16;s17;s18s23;d19s21;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;/rC:-.8476,3.5239,0;.0155,3.0188,0;-1.7195,3.034,0;.0067,2.0136,0;-1.7283,2.0288,0;;-.0106,-1.0132,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3785,-2.5002,0;-.8652,1.5136,0;-.874,.5136,0;-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;-.8432,4.0239,0;.4503,3.2656,0;-2.1499,3.2884,0;.4382,1.7611,0;-2.1642,1.7839,0;.4353,.2461,0;.4201,-1.2671,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL104712_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104712_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104712_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104712_m2.sdf