CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102149_p0 (2310)

Formula C₂₄H₂₆FNO₃

MW 395.47

InChIKey HWLGNPPCIOVIBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.5936

PSA 42.68

MR 116.574

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.65786

PM7_Total_Energy_ev -4835.72244

PM7_Electronic_Energy_ev -37871.77278

PM7_Dipole_Debye 5.08316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 423.03

PM7_COSMO_Volue_cubic_ang 483.02

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.6662624473842453

OPENEYE_Name 7-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propoxy]chromen-4-one

SMILES c1cc(cc2c1c(=O)cco2)OCCCN3CCC(CC3)Cc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)CC1CCN(CC1)CCCOc1ccc2c(c1)occc2=O

InChI 1/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2

InChI_3D 1S/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2

AuxInfo 1/0/N:22,2,3,5,6,4,1,16,17,13,23,18,19,24,14,21,7,9,20,12,11,8,15,10,29,25,26,28,27/E:(2,3)(4,5)(8,9)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;d13;s8s13;;;s16;s17;s16s17;s9s20;;s22;s22;s18s19s23;d15;s10s14;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:2.6021,6.5052,0;2.7501,-1.9328,0;1.42,-3.0467,0;1.7355,6.0049,0;3.3955,-2.7034,0;2.0653,-3.8174,0;.863,7.5162,0;2.609,7.5052,0;1.7656,-2.1083,0;1.7392,8.0124,0;.866,6.5104,0;3.0564,-3.6496,0;3.4857,9.0083,0;2.6157,9.5155,0;3.4786,8.002,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.3417,7.4971,0;1.7386,9.0166,0;0,6.0104,0;3.6984,-4.4163,0;3.0342,6.2536,0;2.9209,-1.4628,0;.9273,-3.1324,0;1.7347,5.5049,0;3.8877,-2.6156,0;1.8925,-4.2865,0;.4307,7.7673,0;3.9201,9.2558,0;2.6184,10.0155,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL102149_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p0.sdf

Formula	C₂₄H₂₆FNO₃
MW	395.47
InChIKey	HWLGNPPCIOVIBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.5936
PSA	42.68
MR	116.574
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.65786
PM7_Total_Energy_ev	-4835.72244
PM7_Electronic_Energy_ev	-37871.77278
PM7_Dipole_Debye	5.08316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	423.03
PM7_COSMO_Volue_cubic_ang	483.02
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.6662624473842453
OPENEYE_Name	7-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)cco2)OCCCN3CCC(CC3)Cc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)CC1CCN(CC1)CCCOc1ccc2c(c1)occc2=O
InChI	1/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2
InChI_3D	1S/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2
AuxInfo	1/0/N:22,2,3,5,6,4,1,16,17,13,23,18,19,24,14,21,7,9,20,12,11,8,15,10,29,25,26,28,27/E:(2,3)(4,5)(8,9)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;d13;s8s13;;;s16;s17;s16s17;s9s20;;s22;s22;s18s19s23;d15;s10s14;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:2.6021,6.5052,0;2.7501,-1.9328,0;1.42,-3.0467,0;1.7355,6.0049,0;3.3955,-2.7034,0;2.0653,-3.8174,0;.863,7.5162,0;2.609,7.5052,0;1.7656,-2.1083,0;1.7392,8.0124,0;.866,6.5104,0;3.0564,-3.6496,0;3.4857,9.0083,0;2.6157,9.5155,0;3.4786,8.002,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.3417,7.4971,0;1.7386,9.0166,0;0,6.0104,0;3.6984,-4.4163,0;3.0342,6.2536,0;2.9209,-1.4628,0;.9273,-3.1324,0;1.7347,5.5049,0;3.8877,-2.6156,0;1.8925,-4.2865,0;.4307,7.7673,0;3.9201,9.2558,0;2.6184,10.0155,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL102149_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p0.sdf