CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100520_p0 (536)

Formula C₂₆H₂₈FNO₄

MW 437.51

InChIKey CGMDSWARZPNFJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.7962

PSA 59.75

MR 126.769

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.2506

PM7_Total_Energy_ev -5403.70902

PM7_Electronic_Energy_ev -44036.62533

PM7_Dipole_Debye 5.01914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 459.57

PM7_COSMO_Volue_cubic_ang 528.8

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.9741602088740575

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

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

Canonical_SMILES CCc1coc2c(c1=O)ccc(c2)OCCCN1CCC(CC1)C(=O)c1ccc(cc1)F

InChI 1/C26H28FNO4/c1-2-18-17-32-24-16-22(8-9-23(24)26(18)30)31-15-3-12-28-13-10-20(11-14-28)25(29)19-4-6-21(27)7-5-19/h4-9,16-17,20H,2-3,10-15H2,1H3

InChI_3D 1S/C26H28FNO4/c1-2-18-17-32-24-16-22(8-9-23(24)26(18)30)31-15-3-12-28-13-10-20(11-14-28)25(29)19-4-6-21(27)7-5-19/h4-9,16-17,20H,2-3,10-15H2,1H3

AuxInfo 1/0/N:22,23,24,2,3,5,6,4,1,17,18,25,19,20,26,7,13,15,9,21,12,11,8,10,16,14,32,27,29,28,31,30/E:(4,5)(6,7)(10,11)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;;s15s22;;s24;s24;s19s20s25;d14;d16;s10s13;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/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;;5.2233,9.9985,0;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;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;4.9758,10.4329,0;5.4709,9.564,0;5.6578,10.246,0;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;

Duplicates CHEMBL100520_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p0.sdf

Formula	C₂₆H₂₈FNO₄
MW	437.51
InChIKey	CGMDSWARZPNFJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.7962
PSA	59.75
MR	126.769
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.2506
PM7_Total_Energy_ev	-5403.70902
PM7_Electronic_Energy_ev	-44036.62533
PM7_Dipole_Debye	5.01914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	459.57
PM7_COSMO_Volue_cubic_ang	528.8
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.9741602088740575
OPENEYE_Name	3-ethyl-7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)CC)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	CCc1coc2c(c1=O)ccc(c2)OCCCN1CCC(CC1)C(=O)c1ccc(cc1)F
InChI	1/C26H28FNO4/c1-2-18-17-32-24-16-22(8-9-23(24)26(18)30)31-15-3-12-28-13-10-20(11-14-28)25(29)19-4-6-21(27)7-5-19/h4-9,16-17,20H,2-3,10-15H2,1H3
InChI_3D	1S/C26H28FNO4/c1-2-18-17-32-24-16-22(8-9-23(24)26(18)30)31-15-3-12-28-13-10-20(11-14-28)25(29)19-4-6-21(27)7-5-19/h4-9,16-17,20H,2-3,10-15H2,1H3
AuxInfo	1/0/N:22,23,24,2,3,5,6,4,1,17,18,25,19,20,26,7,13,15,9,21,12,11,8,10,16,14,32,27,29,28,31,30/E:(4,5)(6,7)(10,11)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;;s15s22;;s24;s24;s19s20s25;d14;d16;s10s13;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/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;;5.2233,9.9985,0;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;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;4.9758,10.4329,0;5.4709,9.564,0;5.6578,10.246,0;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;
Duplicates	CHEMBL100520_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p0.sdf