CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187121_p7 (2529014)

Formula C₂₆H₂₅FN₂O₃

MW 432.5

InChIKey LABKVAXNUVTXBH-LBOYIXSDNA-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 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.1075

PSA 68.07

MR 124.382

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.02115

PM7_Total_Energy_ev -5253.37067

PM7_Electronic_Energy_ev -45387.40565

PM7_Dipole_Debye 6.69973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 437.19

PM7_COSMO_Volue_cubic_ang 515.42

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.620714961999227

OPENEYE_Name 1-[(2-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylammonio]methyl]-6-methyl-indole-2-carboxylate

SMILES c1ccc(c(c1)Cn2c3cc(ccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC)C)F

Canonical_SMILES COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1ccc(c2)C)Cc1ccccc1F

InChI 1/C26H25FN2O3/c1-17-10-11-21-22(15-28-14-18-6-5-8-20(13-18)32-2)25(26(30)31)29(24(21)12-17)16-19-7-3-4-9-23(19)27/h3-13,28H,14-16H2,1-2H3,(H,30,31)/f/h28H

InChI_3D 1S/C26H25FN2O3/c1-17-10-11-21-22(15-28-14-18-6-5-8-20(13-18)32-2)25(26(30)31)29(24(21)12-17)16-19-7-3-4-9-23(19)27/h3-13,28H,14-16H2,1-2H3,(H,30,31)/p+1

AuxInfo 1/1/N:22,23,1,2,3,6,5,8,9,7,4,10,11,25,26,24,13,14,15,18,12,16,19,17,20,21,32,28,27,29,30,31/E:(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;;;s4;s7d10;s6d11;d5;s12;s10d12;d8s11;d9s15;d16;s20;s13;;s15;s14;s16;s17s20s24;s25s26;d21;s21;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;/rC:2.946,4.9151,0;3.9229,5.1288,0;5.2207,-5.2759,0;.868,-.4978,0;2.637,3.964,0;4.9075,-4.3262,0;;4.5491,-6.0239,0;4.5977,4.3838,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;0,1.0058,0;3.9297,-4.1168,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;4.2956,3.4251,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.2067,-7.5168,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;5.71,-5.3785,0;.8677,-.9978,0;2.1481,3.8593,0;5.2416,-3.9541,0;-.4327,-.2506,0;4.7057,-6.4987,0;5.0862,4.4906,0;.868,2.0138,0;2.7692,-4.76,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.682,-7.3616,0;2.7314,-7.672,0;3.3619,-7.9921,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL5187121_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p7.sdf

Formula	C₂₆H₂₅FN₂O₃
MW	432.5
InChIKey	LABKVAXNUVTXBH-LBOYIXSDNA-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	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.1075
PSA	68.07
MR	124.382
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.02115
PM7_Total_Energy_ev	-5253.37067
PM7_Electronic_Energy_ev	-45387.40565
PM7_Dipole_Debye	6.69973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	437.19
PM7_COSMO_Volue_cubic_ang	515.42
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.620714961999227
OPENEYE_Name	1-[(2-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylammonio]methyl]-6-methyl-indole-2-carboxylate
SMILES	c1ccc(c(c1)Cn2c3cc(ccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC)C)F
Canonical_SMILES	COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1ccc(c2)C)Cc1ccccc1F
InChI	1/C26H25FN2O3/c1-17-10-11-21-22(15-28-14-18-6-5-8-20(13-18)32-2)25(26(30)31)29(24(21)12-17)16-19-7-3-4-9-23(19)27/h3-13,28H,14-16H2,1-2H3,(H,30,31)/f/h28H
InChI_3D	1S/C26H25FN2O3/c1-17-10-11-21-22(15-28-14-18-6-5-8-20(13-18)32-2)25(26(30)31)29(24(21)12-17)16-19-7-3-4-9-23(19)27/h3-13,28H,14-16H2,1-2H3,(H,30,31)/p+1
AuxInfo	1/1/N:22,23,1,2,3,6,5,8,9,7,4,10,11,25,26,24,13,14,15,18,12,16,19,17,20,21,32,28,27,29,30,31/E:(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;;;s4;s7d10;s6d11;d5;s12;s10d12;d8s11;d9s15;d16;s20;s13;;s15;s14;s16;s17s20s24;s25s26;d21;s21;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;/rC:2.946,4.9151,0;3.9229,5.1288,0;5.2207,-5.2759,0;.868,-.4978,0;2.637,3.964,0;4.9075,-4.3262,0;;4.5491,-6.0239,0;4.5977,4.3838,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;0,1.0058,0;3.9297,-4.1168,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;4.2956,3.4251,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.2067,-7.5168,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;5.71,-5.3785,0;.8677,-.9978,0;2.1481,3.8593,0;5.2416,-3.9541,0;-.4327,-.2506,0;4.7057,-6.4987,0;5.0862,4.4906,0;.868,2.0138,0;2.7692,-4.76,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.682,-7.3616,0;2.7314,-7.672,0;3.3619,-7.9921,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5187121_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p7.sdf