CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101593_p7 (1694)

Formula C₂₅H₂₇FNO₅

MW 440.49

InChIKey VPUQMKNAUIAUNU-HEIDDNKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.9403

PSA 81.18

MR 124.086

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.53522

PM7_Total_Energy_ev -5556.11419

PM7_Electronic_Energy_ev -46181.04316

PM7_Dipole_Debye 18.4352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.788

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 444.13

PM7_COSMO_Volue_cubic_ang 525.42

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 11.788

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -7.712

PM7_Electronigativity_ev 7.712

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 7.295748773307164

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

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

Canonical_SMILES OCc1coc2c(c1=O)ccc(c2)OCCC[N@@H+]1CC[C@H](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/p+1/fC25H27FNO5/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-1.3891,7.698,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-1.7296,6.7571,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-3.3705,7.3507,0;-2.0281,8.4672,0;.7807,-2.281,0;-3.0202,8.2948,0;-2.7202,6.5835,0;.0912,-4.1695,0;-3.3183,10.0091,0;-1.6833,9.4075,0;-2.3262,10.1816,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.9807,11.12,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-.6978,9.5774,0;2.1086,-1.169,0;-3.6676,9.0623,0;-1.6352,12.0585,0;-3.0604,5.6431,0;-.2517,-5.1089,0;-.8966,7.784,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-1.4081,6.3742,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-3.863,7.2642,0;-3.6384,10.3932,0;-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;-2.4499,11.2928,0;-1.5115,10.9473,0;-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;-1.9551,12.4427,0;.3221,2.3928,0;

Duplicates CHEMBL101593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p7.sdf

Formula	C₂₅H₂₇FNO₅
MW	440.49
InChIKey	VPUQMKNAUIAUNU-HEIDDNKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.9403
PSA	81.18
MR	124.086
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.53522
PM7_Total_Energy_ev	-5556.11419
PM7_Electronic_Energy_ev	-46181.04316
PM7_Dipole_Debye	18.4352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.788
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	444.13
PM7_COSMO_Volue_cubic_ang	525.42
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	11.788
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-7.712
PM7_Electronigativity_ev	7.712
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	7.295748773307164
OPENEYE_Name	7-[3-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)CO)OCCC[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	OCc1coc2c(c1=O)ccc(c2)OCCC[N@@H+]1CC[C@H](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/p+1/fC25H27FNO5/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-1.3891,7.698,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-1.7296,6.7571,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-3.3705,7.3507,0;-2.0281,8.4672,0;.7807,-2.281,0;-3.0202,8.2948,0;-2.7202,6.5835,0;.0912,-4.1695,0;-3.3183,10.0091,0;-1.6833,9.4075,0;-2.3262,10.1816,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.9807,11.12,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-.6978,9.5774,0;2.1086,-1.169,0;-3.6676,9.0623,0;-1.6352,12.0585,0;-3.0604,5.6431,0;-.2517,-5.1089,0;-.8966,7.784,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-1.4081,6.3742,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-3.863,7.2642,0;-3.6384,10.3932,0;-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;-2.4499,11.2928,0;-1.5115,10.9473,0;-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;-1.9551,12.4427,0;.3221,2.3928,0;
Duplicates	CHEMBL101593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101593_p7.sdf