CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187121_p0 (2529013)

Formula C₂₆H₂₅FN₂O₃

MW 432.5

InChIKey LABKVAXNUVTXBH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 5.5246

PSA 63.49

MR 123.124

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.24705

PM7_Total_Energy_ev -5253.78811

PM7_Electronic_Energy_ev -45284.18475

PM7_Dipole_Debye 4.64627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 440.79

PM7_COSMO_Volue_cubic_ang 520.16

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.7018497968511936

OPENEYE_Name 1-[(2-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]-6-methyl-indole-2-carboxylic acid

SMILES c1ccc(c(c1)Cn2c3cc(ccc3c(c2C(=O)O)CNCc4cccc(c4)OC)C)F

Canonical_SMILES COc1cccc(c1)CNCc1c(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/h30H

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)

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:22,23,1,2,3,6,5,8,9,7,4,10,11,25,26,24,13,14,15,18,12,16,19,17,20,21,32,28,27,30,29,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:2.946,4.9151,0;3.9229,5.1288,0;.3225,-4.2345,0;.868,-.4978,0;2.637,3.964,0;.9949,-3.4943,0;;.6317,-5.191,0;4.5977,4.3838,0;.868,1.5138,0;2.2826,-4.6573,0;1.736,-.0012,0;0,1.0058,0;1.9734,-3.7009,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;1.6133,-5.4073,0;4.2956,3.4251,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;1.9209,-6.3588,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;-.1662,-4.1291,0;.8677,-.9978,0;2.1481,3.8593,0;.8411,-3.0186,0;-.4327,-.2506,0;.2955,-5.5611,0;5.0862,4.4906,0;.868,2.0138,0;2.7718,-4.7606,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;.8796,-6.7658,0;1.6217,-7.436,0;.9155,-7.472,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;5.2857,1.3684,0;

Duplicates CHEMBL5187121_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p0.sdf

Formula	C₂₆H₂₅FN₂O₃
MW	432.5
InChIKey	LABKVAXNUVTXBH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	5.5246
PSA	63.49
MR	123.124
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.24705
PM7_Total_Energy_ev	-5253.78811
PM7_Electronic_Energy_ev	-45284.18475
PM7_Dipole_Debye	4.64627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	440.79
PM7_COSMO_Volue_cubic_ang	520.16
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.7018497968511936
OPENEYE_Name	1-[(2-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]-6-methyl-indole-2-carboxylic acid
SMILES	c1ccc(c(c1)Cn2c3cc(ccc3c(c2C(=O)O)CNCc4cccc(c4)OC)C)F
Canonical_SMILES	COc1cccc(c1)CNCc1c(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/h30H
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)
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:22,23,1,2,3,6,5,8,9,7,4,10,11,25,26,24,13,14,15,18,12,16,19,17,20,21,32,28,27,30,29,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:2.946,4.9151,0;3.9229,5.1288,0;.3225,-4.2345,0;.868,-.4978,0;2.637,3.964,0;.9949,-3.4943,0;;.6317,-5.191,0;4.5977,4.3838,0;.868,1.5138,0;2.2826,-4.6573,0;1.736,-.0012,0;0,1.0058,0;1.9734,-3.7009,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;1.6133,-5.4073,0;4.2956,3.4251,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;1.9209,-6.3588,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;-.1662,-4.1291,0;.8677,-.9978,0;2.1481,3.8593,0;.8411,-3.0186,0;-.4327,-.2506,0;.2955,-5.5611,0;5.0862,4.4906,0;.868,2.0138,0;2.7718,-4.7606,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;.8796,-6.7658,0;1.6217,-7.436,0;.9155,-7.472,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;5.2857,1.3684,0;
Duplicates	CHEMBL5187121_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187121_p0.sdf