CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100520_p7 (537)

Formula C₂₆H₂₉FNO₄

MW 438.52

InChIKey CGMDSWARZPNFJK-YYUNMFGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

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 4.27

logP 5.0104

PSA 60.95

MR 127.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.83142

PM7_Total_Energy_ev -5411.05904

PM7_Electronic_Energy_ev -45926.13657

PM7_Dipole_Debye 16.38295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.524

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 451.17

PM7_COSMO_Volue_cubic_ang 534.86

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 11.524

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -7.562

PM7_Electronigativity_ev 7.562

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 7.216537607269056

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

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

Canonical_SMILES CCc1coc2c(c1=O)ccc(c2)OCCC[N@@H+]1CC[C@H](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/p+1/fC26H29FNO4/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-3.0302,8.2916,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-3.3705,7.3507,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-1.7295,6.7571,0;-2.047,8.474,0;.7807,-2.281,0;-1.3949,7.7068,0;-2.7202,6.5835,0;.0912,-4.1695,0;-.069,8.8336,0;-1.7105,9.4173,0;-.7211,9.601,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.0514,11.4855,0;-.3863,10.5433,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-2.3591,10.1784,0;2.1086,-1.169,0;-.4062,7.8825,0;-3.0604,5.6431,0;-.2517,-5.1089,0;-3.3537,8.6729,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-3.8626,7.2621,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.4064,6.3756,0;.4228,8.9241,0;-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;.4197,11.3181,0;-.5226,11.653,0;.116,11.9567,0;.0849,10.3758,0;-.8574,10.7107,0;-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 CHEMBL100520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p7.sdf

Formula	C₂₆H₂₉FNO₄
MW	438.52
InChIKey	CGMDSWARZPNFJK-YYUNMFGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
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	4.27
logP	5.0104
PSA	60.95
MR	127.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.83142
PM7_Total_Energy_ev	-5411.05904
PM7_Electronic_Energy_ev	-45926.13657
PM7_Dipole_Debye	16.38295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.524
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	451.17
PM7_COSMO_Volue_cubic_ang	534.86
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	11.524
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-7.562
PM7_Electronigativity_ev	7.562
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	7.216537607269056
OPENEYE_Name	3-ethyl-7-[3-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)CC)OCCC[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	CCc1coc2c(c1=O)ccc(c2)OCCC[N@@H+]1CC[C@H](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/p+1/fC26H29FNO4/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-3.0302,8.2916,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-3.3705,7.3507,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-1.7295,6.7571,0;-2.047,8.474,0;.7807,-2.281,0;-1.3949,7.7068,0;-2.7202,6.5835,0;.0912,-4.1695,0;-.069,8.8336,0;-1.7105,9.4173,0;-.7211,9.601,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.0514,11.4855,0;-.3863,10.5433,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-2.3591,10.1784,0;2.1086,-1.169,0;-.4062,7.8825,0;-3.0604,5.6431,0;-.2517,-5.1089,0;-3.3537,8.6729,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-3.8626,7.2621,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.4064,6.3756,0;.4228,8.9241,0;-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;.4197,11.3181,0;-.5226,11.653,0;.116,11.9567,0;.0849,10.3758,0;-.8574,10.7107,0;-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	CHEMBL100520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100520_p7.sdf