CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189106 (2531141)

Formula C₁₆H₁₈N₂O₅

MW 318.33

InChIKey TUOIGOFSVQNKPK-PNUDJGTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP 2.4771

PSA 119.49

MR 85.6955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.49492

PM7_Total_Energy_ev -4058.38762

PM7_Electronic_Energy_ev -29481.64472

PM7_Dipole_Debye 3.44672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 329.02

PM7_COSMO_Volue_cubic_ang 374.08

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 2.9558895678595545

OPENEYE_Name 7-acetamido-3-(2-carboxyethyl)-5-ethyl-1~{H}-indole-2-carboxylic acid

SMILES c1c2c(c([nH]c2c(cc1CC)NC(=O)C)C(=O)O)CCC(=O)O

Canonical_SMILES CCc1cc(NC(=O)C)c2c(c1)c(CCC(=O)O)c([nH]2)C(=O)O

InChI 1/C16H18N2O5/c1-3-9-6-11-10(4-5-13(20)21)15(16(22)23)18-14(11)12(7-9)17-8(2)19/h6-7,18H,3-5H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H

InChI_3D 1S/C16H18N2O5/c1-3-9-6-11-10(4-5-13(20)21)15(16(22)23)18-14(11)12(7-9)17-8(2)19/h6-7,18H,3-5H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

AuxInfo 1/1/N:13,12,14,15,16,1,2,10,4,5,3,7,11,6,8,9,18,17,20,21,23,19,22/E:(20,21)(22,23)/F:13,12,14,15,16,1,2,10,4,5,3,7,11,6,8,9,18,17,20,23,21,22,19/rA:41nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s10;;s4s13;s5;s11s15;s6s8;s7s10;d9;d10;d11;s9;s11;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s23;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;.002,3.0138,0;3.6207,-3.1657,0;.002,4.0138,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,2.5138,0;4.7859,-.3636,0;-.8641,2.5138,0;2.9515,-3.9088,0;4.7857,1.3684,0;4.5989,-3.3737,0;.8677,-.9978,0;-.4337,1.2545,0;-.498,4.0138,0;.502,4.0138,0;.002,4.5138,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.301,2.7638,0;5.2857,1.3684,0;4.7533,-3.8492,0;

Duplicates CHEMBL5189106

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189106.sdf

Formula	C₁₆H₁₈N₂O₅
MW	318.33
InChIKey	TUOIGOFSVQNKPK-PNUDJGTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	2.4771
PSA	119.49
MR	85.6955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.49492
PM7_Total_Energy_ev	-4058.38762
PM7_Electronic_Energy_ev	-29481.64472
PM7_Dipole_Debye	3.44672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	329.02
PM7_COSMO_Volue_cubic_ang	374.08
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	2.9558895678595545
OPENEYE_Name	7-acetamido-3-(2-carboxyethyl)-5-ethyl-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c([nH]c2c(cc1CC)NC(=O)C)C(=O)O)CCC(=O)O
Canonical_SMILES	CCc1cc(NC(=O)C)c2c(c1)c(CCC(=O)O)c([nH]2)C(=O)O
InChI	1/C16H18N2O5/c1-3-9-6-11-10(4-5-13(20)21)15(16(22)23)18-14(11)12(7-9)17-8(2)19/h6-7,18H,3-5H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H
InChI_3D	1S/C16H18N2O5/c1-3-9-6-11-10(4-5-13(20)21)15(16(22)23)18-14(11)12(7-9)17-8(2)19/h6-7,18H,3-5H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
AuxInfo	1/1/N:13,12,14,15,16,1,2,10,4,5,3,7,11,6,8,9,18,17,20,21,23,19,22/E:(20,21)(22,23)/F:13,12,14,15,16,1,2,10,4,5,3,7,11,6,8,9,18,17,20,23,21,22,19/rA:41nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s10;;s4s13;s5;s11s15;s6s8;s7s10;d9;d10;d11;s9;s11;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s23;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;.002,3.0138,0;3.6207,-3.1657,0;.002,4.0138,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,2.5138,0;4.7859,-.3636,0;-.8641,2.5138,0;2.9515,-3.9088,0;4.7857,1.3684,0;4.5989,-3.3737,0;.8677,-.9978,0;-.4337,1.2545,0;-.498,4.0138,0;.502,4.0138,0;.002,4.5138,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.301,2.7638,0;5.2857,1.3684,0;4.7533,-3.8492,0;
Duplicates	CHEMBL5189106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189106.sdf