CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100926_p7 (975)

Formula C₂₄H₂₄F₂NO₄

MW 428.46

InChIKey YITLARJHFARLBX-LMMLATNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.5871

PSA 60.95

MR 117.916

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.9723

PM7_Total_Energy_ev -5562.82042

PM7_Electronic_Energy_ev -44026.45373

PM7_Dipole_Debye 17.77496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.934

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 424.21

PM7_COSMO_Volue_cubic_ang 502.36

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.934

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -7.815

PM7_Electronigativity_ev 7.815

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 7.413719956300072

OPENEYE_Name 3-fluoro-7-[3-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]propoxy]chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)F)OCCC[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)occ(c2=O)F

InChI 1/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2/p+1/fC24H24F2NO4/h27H/q+1

InChI_3D 1S/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2/p+1

AuxInfo 1/1/N:22,2,3,5,6,4,1,17,18,23,19,20,24,7,13,9,21,12,11,8,15,10,16,14,30,31,25,27,26,29,28/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;;s22;s22;s19s20s23;d14;d16;s10s13;s11s24;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-1.3891,7.698,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-1.7296,6.7571,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-3.3705,7.3507,0;-2.0281,8.4672,0;.7807,-2.281,0;-3.0202,8.2948,0;-2.7202,6.5835,0;.0912,-4.1695,0;-3.3183,10.0091,0;-1.6833,9.4075,0;-2.3262,10.1816,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-.6978,9.5774,0;2.1086,-1.169,0;-3.6676,9.0623,0;-3.0604,5.6431,0;-.2517,-5.1089,0;-1.9807,11.12,0;-.8966,7.784,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-1.4081,6.3742,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-3.863,7.2642,0;-3.6384,10.3932,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL100926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p7.sdf

Formula	C₂₄H₂₄F₂NO₄
MW	428.46
InChIKey	YITLARJHFARLBX-LMMLATNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.5871
PSA	60.95
MR	117.916
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.9723
PM7_Total_Energy_ev	-5562.82042
PM7_Electronic_Energy_ev	-44026.45373
PM7_Dipole_Debye	17.77496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.934
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	424.21
PM7_COSMO_Volue_cubic_ang	502.36
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.934
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-7.815
PM7_Electronigativity_ev	7.815
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	7.413719956300072
OPENEYE_Name	3-fluoro-7-[3-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)F)OCCC[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)occ(c2=O)F
InChI	1/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2/p+1/fC24H24F2NO4/h27H/q+1
InChI_3D	1S/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2/p+1
AuxInfo	1/1/N:22,2,3,5,6,4,1,17,18,23,19,20,24,7,13,9,21,12,11,8,15,10,16,14,30,31,25,27,26,29,28/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;;s22;s22;s19s20s23;d14;d16;s10s13;s11s24;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-1.3891,7.698,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-1.7296,6.7571,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-3.3705,7.3507,0;-2.0281,8.4672,0;.7807,-2.281,0;-3.0202,8.2948,0;-2.7202,6.5835,0;.0912,-4.1695,0;-3.3183,10.0091,0;-1.6833,9.4075,0;-2.3262,10.1816,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-.6978,9.5774,0;2.1086,-1.169,0;-3.6676,9.0623,0;-3.0604,5.6431,0;-.2517,-5.1089,0;-1.9807,11.12,0;-.8966,7.784,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-1.4081,6.3742,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-3.863,7.2642,0;-3.6384,10.3932,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL100926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p7.sdf