CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194269_p7 (2536872)

Formula C₂₆H₂₆N₂O₄

MW 430.5

InChIKey NCXKPEILOZJJDO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.674

PSA 88.3

MR 126.447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.58553

PM7_Total_Energy_ev -5096.4851

PM7_Electronic_Energy_ev -44601.9416

PM7_Dipole_Debye 8.32829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 445.66

PM7_COSMO_Volue_cubic_ang 515.95

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 2.7123748527679625

OPENEYE_Name 3-[[(3-hydroxyphenyl)methylammonio]methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-indole-2-carboxylate

SMILES c1cc(cc(c1)O)C[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)Cn1c(C(=O)O)c(c2c1cc(C)cc2)C[NH2+]Cc1cccc(c1)O

InChI 1/C26H26N2O4/c1-17-6-11-22-23(15-27-14-19-4-3-5-20(29)13-19)25(26(30)31)28(24(22)12-17)16-18-7-9-21(32-2)10-8-18/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/f/h27H

InChI_3D 1S/C26H26N2O4/c1-17-6-11-22-23(15-27-14-19-4-3-5-20(29)13-19)25(26(30)31)28(24(22)12-17)16-18-7-9-21(32-2)10-8-18/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/p+1

AuxInfo 1/1/N:22,23,1,3,7,4,5,6,8,9,2,10,11,25,26,24,14,13,15,19,18,12,16,17,20,21,28,27,30,29,31,32/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;;;s2;s5d6;s4d10;s3d11;s12;s10d12;s8d9;d7s11;d16;s20;s14;;s13;s15;s16;s17s20s24;s25s26;d21;s19;s21;s18s23;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;s28;/rC:5.2207,-5.2759,0;.868,-.4978,0;4.9075,-4.3262,0;;2.6405,3.9602,0;4.2906,3.4241,0;4.5491,-6.0239,0;2.9511,4.9162,0;4.6012,4.3801,0;.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;3.933,5.131,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.5729,6.8252,0;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;2.8963,-6.5662,0;4.7857,1.3684,0;4.242,6.0821,0;5.71,-5.3785,0;.8677,-.9978,0;5.2416,-3.9541,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;4.7057,-6.4987,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;2.7692,-4.76,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;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;3.0515,-7.0415,0;3.7873,-2.0602,0;

Duplicates CHEMBL5194269_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194269_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194269_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194269_p7.sdf

Formula	C₂₆H₂₆N₂O₄
MW	430.5
InChIKey	NCXKPEILOZJJDO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.674
PSA	88.3
MR	126.447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.58553
PM7_Total_Energy_ev	-5096.4851
PM7_Electronic_Energy_ev	-44601.9416
PM7_Dipole_Debye	8.32829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	445.66
PM7_COSMO_Volue_cubic_ang	515.95
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	2.7123748527679625
OPENEYE_Name	3-[[(3-hydroxyphenyl)methylammonio]methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-indole-2-carboxylate
SMILES	c1cc(cc(c1)O)C[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)Cn1c(C(=O)O)c(c2c1cc(C)cc2)C[NH2+]Cc1cccc(c1)O
InChI	1/C26H26N2O4/c1-17-6-11-22-23(15-27-14-19-4-3-5-20(29)13-19)25(26(30)31)28(24(22)12-17)16-18-7-9-21(32-2)10-8-18/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/f/h27H
InChI_3D	1S/C26H26N2O4/c1-17-6-11-22-23(15-27-14-19-4-3-5-20(29)13-19)25(26(30)31)28(24(22)12-17)16-18-7-9-21(32-2)10-8-18/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/p+1
AuxInfo	1/1/N:22,23,1,3,7,4,5,6,8,9,2,10,11,25,26,24,14,13,15,19,18,12,16,17,20,21,28,27,30,29,31,32/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;;;s2;s5d6;s4d10;s3d11;s12;s10d12;s8d9;d7s11;d16;s20;s14;;s13;s15;s16;s17s20s24;s25s26;d21;s19;s21;s18s23;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;s28;/rC:5.2207,-5.2759,0;.868,-.4978,0;4.9075,-4.3262,0;;2.6405,3.9602,0;4.2906,3.4241,0;4.5491,-6.0239,0;2.9511,4.9162,0;4.6012,4.3801,0;.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;3.933,5.131,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.5729,6.8252,0;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;2.8963,-6.5662,0;4.7857,1.3684,0;4.242,6.0821,0;5.71,-5.3785,0;.8677,-.9978,0;5.2416,-3.9541,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;4.7057,-6.4987,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;2.7692,-4.76,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;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;3.0515,-7.0415,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5194269_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194269_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194269_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194269_p7.sdf