CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101076_p7 (1146)

Formula C₂₅H₂₇FNO₄

MW 424.49

InChIKey ZQIDWYHAGMEIHU-VCDZKTIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

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 3.91

logP 4.7564

PSA 60.95

MR 122.924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.32564

PM7_Total_Energy_ev -5261.13237

PM7_Electronic_Energy_ev -43700.97906

PM7_Dipole_Debye 15.52393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 434.25

PM7_COSMO_Volue_cubic_ang 513.55

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -7.5685

PM7_Electronigativity_ev 7.5685

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 7.228036876971609

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

SMILES c1cc(cc2c1c(=O)c(co2)C)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)C

InChI 1/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3/p+1/fC25H27FNO4/h27H/q+1

InChI_3D 1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3/p+1

AuxInfo 1/1/N:22,23,2,3,5,6,4,1,17,18,24,19,20,25,7,13,15,9,21,12,11,8,10,14,16,31,26,27,28,30,29/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;s15;;s23;s23;s19s20s24;d14;d16;s10s13;s11s25;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;/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;;-.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;.0849,10.3758,0;-.8574,10.7107,0;-.2188,11.0144,0;-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 CHEMBL101076_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p7.sdf

Formula	C₂₅H₂₇FNO₄
MW	424.49
InChIKey	ZQIDWYHAGMEIHU-VCDZKTIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
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	3.91
logP	4.7564
PSA	60.95
MR	122.924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.32564
PM7_Total_Energy_ev	-5261.13237
PM7_Electronic_Energy_ev	-43700.97906
PM7_Dipole_Debye	15.52393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	434.25
PM7_COSMO_Volue_cubic_ang	513.55
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-7.5685
PM7_Electronigativity_ev	7.5685
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	7.228036876971609
OPENEYE_Name	7-[3-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]propoxy]-3-methyl-chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)C)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)C
InChI	1/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3/p+1/fC25H27FNO4/h27H/q+1
InChI_3D	1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3/p+1
AuxInfo	1/1/N:22,23,2,3,5,6,4,1,17,18,24,19,20,25,7,13,15,9,21,12,11,8,10,14,16,31,26,27,28,30,29/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;s15;;s23;s23;s19s20s24;d14;d16;s10s13;s11s25;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;/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;;-.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;.0849,10.3758,0;-.8574,10.7107,0;-.2188,11.0144,0;-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	CHEMBL101076_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p7.sdf