CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109061 (9711)

Formula C₁₉H₂₃NO₃S

MW 345.46

InChIKey TXRNNHFUPRZQHF-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.8378

PSA 94.64

MR 97.1605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.61582

PM7_Total_Energy_ev -3893.9778

PM7_Electronic_Energy_ev -27861.16787

PM7_Dipole_Debye 3.44381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 392.69

PM7_COSMO_Volue_cubic_ang 434.27

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.4459492915095415

OPENEYE_Name 2-[4-[5-(3-phenylpropyl)-2-thienyl]butanoylamino]acetic acid

SMILES c1ccc(cc1)CCCc2ccc(s2)CCCC(=O)NCC(=O)O

Canonical_SMILES O=C(NCC(=O)O)CCCc1ccc(s1)CCCc1ccccc1

InChI 1/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23)

AuxInfo 1/1/N:1,2,3,18,19,4,5,13,14,15,16,6,7,17,8,9,10,11,12,20,21,22,23,24/E:(2,3)(6,7)(22,23)/F:1,2,3,18,19,4,5,13,14,15,16,6,7,17,8,9,10,11,12,20,21,23,22,24/E:(2,3)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;;s8;s9;s10;s11;s12;s13s14;s15s16;s11s17;d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;7.2315,3.7758,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1678,1.8749,0;6.28,3.4681,0;-2.2089,1.5691,0;3.2163,1.5672,0;5.3285,3.1604,0;5.8615,1.5124,0;7.9737,3.1056,0;7.4408,4.7536,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;6.4339,2.9923,0;6.1262,3.9438,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;4.9574,3.4955,0;7.9165,4.9075,0;

Duplicates CHEMBL109061

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109061.sdf

Formula	C₁₉H₂₃NO₃S
MW	345.46
InChIKey	TXRNNHFUPRZQHF-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.8378
PSA	94.64
MR	97.1605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.61582
PM7_Total_Energy_ev	-3893.9778
PM7_Electronic_Energy_ev	-27861.16787
PM7_Dipole_Debye	3.44381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	392.69
PM7_COSMO_Volue_cubic_ang	434.27
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.4459492915095415
OPENEYE_Name	2-[4-[5-(3-phenylpropyl)-2-thienyl]butanoylamino]acetic acid
SMILES	c1ccc(cc1)CCCc2ccc(s2)CCCC(=O)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)O)CCCc1ccc(s1)CCCc1ccccc1
InChI	1/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23)
AuxInfo	1/1/N:1,2,3,18,19,4,5,13,14,15,16,6,7,17,8,9,10,11,12,20,21,22,23,24/E:(2,3)(6,7)(22,23)/F:1,2,3,18,19,4,5,13,14,15,16,6,7,17,8,9,10,11,12,20,21,23,22,24/E:(2,3)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;;s8;s9;s10;s11;s12;s13s14;s15s16;s11s17;d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;7.2315,3.7758,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1678,1.8749,0;6.28,3.4681,0;-2.2089,1.5691,0;3.2163,1.5672,0;5.3285,3.1604,0;5.8615,1.5124,0;7.9737,3.1056,0;7.4408,4.7536,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;6.4339,2.9923,0;6.1262,3.9438,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;4.9574,3.4955,0;7.9165,4.9075,0;
Duplicates	CHEMBL109061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109061.sdf