CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106875 (7296)

Formula C₁₉H₂₃NO₃S

MW 345.46

InChIKey DLVOSOOTBABWOL-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 4

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 -114.08123

PM7_Total_Energy_ev -3894.07872

PM7_Electronic_Energy_ev -31032.89391

PM7_Dipole_Debye 4.78083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 342.17

PM7_COSMO_Volue_cubic_ang 436.85

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.761383215021754

OPENEYE_Name 4-[[2-[5-(3-phenylpropyl)-2-thienyl]acetyl]amino]butanoic acid

SMILES c1ccc(cc1)CCCc2ccc(s2)CC(=O)NCCCC(=O)O

Canonical_SMILES O=C(Cc1ccc(s1)CCCc1ccccc1)NCCCC(=O)O

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

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

AuxInfo 1/1/N:1,2,3,17,18,4,5,13,15,16,7,6,19,14,8,10,9,11,12,20,21,22,23,24/E:(2,3)(6,7)(22,23)/F:1,2,3,17,18,4,5,13,15,16,7,6,19,14,8,10,9,11,12,20,21,23,22,24/E:(2,3)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;;s8;s9s11;s10;s12;s13s15;s16;s18;s11s19;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:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;5.8692,1.5133,0;5.3354,3.1642,0;;1.0015,0,0;5.1193,2.1825,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.7565,2.1341,0;4.1678,1.8749,0;-1.2577,1.2604,0;2.2648,1.2595,0;-5.8053,1.8255,0;3.2163,1.5672,0;-4.8541,1.5169,0;-3.9029,1.2082,0;-2.9517,.8996,0;-2.4172,2.5471,0;-6.9648,3.1122,0;-7.4993,1.4647,0;.5008,1.5426,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;5.766,1.0241,0;4.9653,3.5003,0;-.2944,-.4041,0;1.2949,-.4049,0;4.3216,1.3991,0;4.0139,2.3506,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-5.651,2.3011,0;-5.9596,1.3499,0;3.3701,1.0914,0;3.0624,2.0429,0;-4.6998,1.9925,0;-5.0084,1.0413,0;-3.7486,1.6838,0;-4.0572,.7326,0;-2.8476,.4106,0;-7.9749,1.619,0;

Duplicates CHEMBL106875

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106875.sdf

Formula	C₁₉H₂₃NO₃S
MW	345.46
InChIKey	DLVOSOOTBABWOL-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	4
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	-114.08123
PM7_Total_Energy_ev	-3894.07872
PM7_Electronic_Energy_ev	-31032.89391
PM7_Dipole_Debye	4.78083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	342.17
PM7_COSMO_Volue_cubic_ang	436.85
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.761383215021754
OPENEYE_Name	4-[[2-[5-(3-phenylpropyl)-2-thienyl]acetyl]amino]butanoic acid
SMILES	c1ccc(cc1)CCCc2ccc(s2)CC(=O)NCCCC(=O)O
Canonical_SMILES	O=C(Cc1ccc(s1)CCCc1ccccc1)NCCCC(=O)O
InChI	1/C19H23NO3S/c21-18(20-13-5-10-19(22)23)14-17-12-11-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12H,4-5,8-10,13-14H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H23NO3S/c21-18(20-13-5-10-19(22)23)14-17-12-11-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12H,4-5,8-10,13-14H2,(H,20,21)(H,22,23)
AuxInfo	1/1/N:1,2,3,17,18,4,5,13,15,16,7,6,19,14,8,10,9,11,12,20,21,22,23,24/E:(2,3)(6,7)(22,23)/F:1,2,3,17,18,4,5,13,15,16,7,6,19,14,8,10,9,11,12,20,21,23,22,24/E:(2,3)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;;s8;s9s11;s10;s12;s13s15;s16;s18;s11s19;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:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;5.8692,1.5133,0;5.3354,3.1642,0;;1.0015,0,0;5.1193,2.1825,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.7565,2.1341,0;4.1678,1.8749,0;-1.2577,1.2604,0;2.2648,1.2595,0;-5.8053,1.8255,0;3.2163,1.5672,0;-4.8541,1.5169,0;-3.9029,1.2082,0;-2.9517,.8996,0;-2.4172,2.5471,0;-6.9648,3.1122,0;-7.4993,1.4647,0;.5008,1.5426,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;5.766,1.0241,0;4.9653,3.5003,0;-.2944,-.4041,0;1.2949,-.4049,0;4.3216,1.3991,0;4.0139,2.3506,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-5.651,2.3011,0;-5.9596,1.3499,0;3.3701,1.0914,0;3.0624,2.0429,0;-4.6998,1.9925,0;-5.0084,1.0413,0;-3.7486,1.6838,0;-4.0572,.7326,0;-2.8476,.4106,0;-7.9749,1.619,0;
Duplicates	CHEMBL106875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106875.sdf