CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101593_p0 (1693)

Formula C₂₅H₂₆FNO₅

MW 439.48

InChIKey VPUQMKNAUIAUNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.7261

PSA 79.98

MR 123.123

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.11481

PM7_Total_Energy_ev -5548.95189

PM7_Electronic_Energy_ev -44360.11014

PM7_Dipole_Debye 7.30321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 449.58

PM7_COSMO_Volue_cubic_ang 518.33

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.9938878949956966

OPENEYE_Name 7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]-3-(hydroxymethyl)chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)CO)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES OCc1coc2c(c1=O)ccc(c2)OCCCN1CCC(CC1)C(=O)c1ccc(cc1)F

InChI 1/C25H26FNO5/c26-20-4-2-17(3-5-20)24(29)18-8-11-27(12-9-18)10-1-13-31-21-6-7-22-23(14-21)32-16-19(15-28)25(22)30/h2-7,14,16,18,28H,1,8-13,15H2

InChI_3D 1S/C25H26FNO5/c26-20-4-2-17(3-5-20)24(29)18-8-11-27(12-9-18)10-1-13-31-21-6-7-22-23(14-21)32-16-19(15-28)25(22)30/h2-7,14,16,18,28H,1,8-13,15H2

AuxInfo 1/0/N:23,2,3,5,6,4,1,17,18,24,19,20,25,7,22,13,9,21,15,12,11,8,10,16,14,32,26,30,28,27,31,29/E:(2,3)(4,5)(8,9)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;s15;;s23;s23;s19s20s24;d14;d16;s10s13;s22;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:2.6021,6.5052,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.7355,6.0049,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.863,7.5162,0;2.609,7.5052,0;.7807,-2.281,0;1.7392,8.0124,0;.866,6.5104,0;.0912,-4.1695,0;2.6157,9.5155,0;3.4786,8.002,0;3.4857,9.0083,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3545,9.5034,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.3417,7.4971,0;2.1086,-1.169,0;1.7386,9.0166,0;5.2233,9.9985,0;0,6.0104,0;-.2517,-5.1089,0;3.0342,6.2536,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.7347,5.5049,0;1.4024,-4.3725,0;-1.0423,-3.48,0;.4307,7.7673,0;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;4.107,9.9378,0;4.602,9.069,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;5.2262,10.4985,0;

Duplicates CHEMBL101593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p0.sdf

Formula	C₂₅H₂₆FNO₅
MW	439.48
InChIKey	VPUQMKNAUIAUNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.7261
PSA	79.98
MR	123.123
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.11481
PM7_Total_Energy_ev	-5548.95189
PM7_Electronic_Energy_ev	-44360.11014
PM7_Dipole_Debye	7.30321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	449.58
PM7_COSMO_Volue_cubic_ang	518.33
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.9938878949956966
OPENEYE_Name	7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]-3-(hydroxymethyl)chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)CO)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	OCc1coc2c(c1=O)ccc(c2)OCCCN1CCC(CC1)C(=O)c1ccc(cc1)F
InChI	1/C25H26FNO5/c26-20-4-2-17(3-5-20)24(29)18-8-11-27(12-9-18)10-1-13-31-21-6-7-22-23(14-21)32-16-19(15-28)25(22)30/h2-7,14,16,18,28H,1,8-13,15H2
InChI_3D	1S/C25H26FNO5/c26-20-4-2-17(3-5-20)24(29)18-8-11-27(12-9-18)10-1-13-31-21-6-7-22-23(14-21)32-16-19(15-28)25(22)30/h2-7,14,16,18,28H,1,8-13,15H2
AuxInfo	1/0/N:23,2,3,5,6,4,1,17,18,24,19,20,25,7,22,13,9,21,15,12,11,8,10,16,14,32,26,30,28,27,31,29/E:(2,3)(4,5)(8,9)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;s15;;s23;s23;s19s20s24;d14;d16;s10s13;s22;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:2.6021,6.5052,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.7355,6.0049,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.863,7.5162,0;2.609,7.5052,0;.7807,-2.281,0;1.7392,8.0124,0;.866,6.5104,0;.0912,-4.1695,0;2.6157,9.5155,0;3.4786,8.002,0;3.4857,9.0083,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3545,9.5034,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.3417,7.4971,0;2.1086,-1.169,0;1.7386,9.0166,0;5.2233,9.9985,0;0,6.0104,0;-.2517,-5.1089,0;3.0342,6.2536,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.7347,5.5049,0;1.4024,-4.3725,0;-1.0423,-3.48,0;.4307,7.7673,0;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;4.107,9.9378,0;4.602,9.069,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;5.2262,10.4985,0;
Duplicates	CHEMBL101593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p0.sdf