CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185540_p7 (2527337)

Formula C₂₆H₂₆N₂O₃

MW 414.5

InChIKey RKHWHMLZAIACQW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

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 3.31

logP 3.9684

PSA 68.07

MR 124.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.06032

PM7_Total_Energy_ev -4801.0918

PM7_Electronic_Energy_ev -42496.41334

PM7_Dipole_Debye 6.75967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 431.74

PM7_COSMO_Volue_cubic_ang 506.32

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.588964524421594

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

SMILES c1ccc(cc1)Cn2c3cc(ccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC)C

Canonical_SMILES COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1ccc(c2)C)Cc1ccccc1

InChI 1/C26H26N2O3/c1-18-11-12-22-23(16-27-15-20-9-6-10-21(14-20)31-2)25(26(29)30)28(24(22)13-18)17-19-7-4-3-5-8-19/h3-14,27H,15-17H2,1-2H3,(H,29,30)/f/h27H

InChI_3D 1S/C26H26N2O3/c1-18-11-12-22-23(16-27-15-20-9-6-10-21(14-20)31-2)25(26(29)30)28(24(22)13-18)17-19-7-4-3-5-8-19/h3-14,27H,15-17H2,1-2H3,(H,29,30)/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,6,7,8,10,9,5,11,12,25,26,24,15,14,16,19,13,17,18,20,21,28,27,29,30,31/E:(4,5)(7,8)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s9d11;s8d12;s13;s11d13;d10s12;d17;s20;s15;;s14;s16;s17;s18s20s24;s25s26;d21;s21;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;5.2207,-5.2759,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;4.9075,-4.3262,0;;4.5491,-6.0239,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;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;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;5.71,-5.3785,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;5.2416,-3.9541,0;-.4327,-.2506,0;4.7057,-6.4987,0;.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 CHEMBL5185540_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185540_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185540_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185540_p7.sdf

Formula	C₂₆H₂₆N₂O₃
MW	414.5
InChIKey	RKHWHMLZAIACQW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
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	3.31
logP	3.9684
PSA	68.07
MR	124.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.06032
PM7_Total_Energy_ev	-4801.0918
PM7_Electronic_Energy_ev	-42496.41334
PM7_Dipole_Debye	6.75967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	431.74
PM7_COSMO_Volue_cubic_ang	506.32
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.588964524421594
OPENEYE_Name	1-benzyl-3-[[(3-methoxyphenyl)methylammonio]methyl]-6-methyl-indole-2-carboxylate
SMILES	c1ccc(cc1)Cn2c3cc(ccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC)C
Canonical_SMILES	COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1ccc(c2)C)Cc1ccccc1
InChI	1/C26H26N2O3/c1-18-11-12-22-23(16-27-15-20-9-6-10-21(14-20)31-2)25(26(29)30)28(24(22)13-18)17-19-7-4-3-5-8-19/h3-14,27H,15-17H2,1-2H3,(H,29,30)/f/h27H
InChI_3D	1S/C26H26N2O3/c1-18-11-12-22-23(16-27-15-20-9-6-10-21(14-20)31-2)25(26(29)30)28(24(22)13-18)17-19-7-4-3-5-8-19/h3-14,27H,15-17H2,1-2H3,(H,29,30)/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,6,7,8,10,9,5,11,12,25,26,24,15,14,16,19,13,17,18,20,21,28,27,29,30,31/E:(4,5)(7,8)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s9d11;s8d12;s13;s11d13;d10s12;d17;s20;s15;;s14;s16;s17;s18s20s24;s25s26;d21;s21;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;5.2207,-5.2759,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;4.9075,-4.3262,0;;4.5491,-6.0239,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;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;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;5.71,-5.3785,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;5.2416,-3.9541,0;-.4327,-.2506,0;4.7057,-6.4987,0;.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	CHEMBL5185540_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185540_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185540_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185540_p7.sdf