CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111578_s0 (12628)

Formula C₁₈H₂₁NO₄S

MW 347.43

InChIKey JOAYRZNLIOEINU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7422

PSA 99.98

MR 96.8523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.29549

PM7_Total_Energy_ev -4039.18444

PM7_Electronic_Energy_ev -32598.2499

PM7_Dipole_Debye 3.39906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 327.28

PM7_COSMO_Volue_cubic_ang 410.38

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.7932269084649173

OPENEYE_Name (2~{S})-1-[(1~{R},2~{R})-2-benzoylsulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)SC2CCCC2C(=O)N3CCCC3C(=O)O

Canonical_SMILES O=C(N1CCC[C@H]1C(=O)O)[C@H]1CCC[C@H]1SC(=O)c1ccccc1

InChI 1/C18H21NO4S/c20-16(19-11-5-9-14(19)17(21)22)13-8-4-10-15(13)24-18(23)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,(H,21,22)/f/h21H

InChI_3D 1S/C18H21NO4S/c20-16(19-11-5-9-14(19)17(21)22)13-8-4-10-15(13)24-18(23)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,(H,21,22)/t13-,14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,10,11,4,5,12,13,14,15,6,16,17,18,8,9,7,19,21,22,23,20,24/E:(2,3)(6,7)(21,22)/F:1,2,3,10,11,4,5,12,13,14,15,6,16,17,18,8,9,7,19,21,23,22,20,24/E:(2,3)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s10;s11;s10;s11;s8s12;s9s13;s14s16;s8s15s17;d7;d8;d9;s9;s7s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;/rC:4.0604,7.0968,0;3.1106,7.4098,0;4.2699,6.119,0;2.3628,6.7381,0;3.5221,5.4473,0;2.5647,5.7535,0;1.8207,5.0853,0;.4993,2.5426,0;2.9108,.2372,0;-1.9697,4.7283,0;;-1.9726,3.7266,0;1.0015,0,0;-1.0171,5.0371,0;-.3065,.9518,0;-1.0176,3.4153,0;1.3133,.9518,0;-.4319,4.2261,0;.5008,1.5426,0;2.0274,4.1069,0;1.3645,3.0439,0;3.7208,.8236,0;3.0136,-.7575,0;.87,5.3955,0;4.4324,7.4309,0;3.008,7.8991,0;4.7455,5.9645,0;1.8879,6.8946,0;3.6269,4.9584,0;-2.467,4.6771,0;-2.0729,5.2175,0;.0518,-.4973,0;-.4893,-.1031,0;-2.0773,3.2377,0;-2.4697,3.78,0;1.4904,-.1047,0;.9488,-.4972,0;-1.2198,5.4942,0;-.5835,5.2861,0;-.7634,.7487,0;-.5571,1.3845,0;-1.2209,2.9585,0;1.5638,1.3845,0;-.0601,3.8919,0;3.47,-.9616,0;

Duplicates CHEMBL111578_s0;CHEMBL134666;CHEMBL134956;CHEMBL136015;CHEMBL422808

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111578_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111578_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111578_s0.sdf

Formula	C₁₈H₂₁NO₄S
MW	347.43
InChIKey	JOAYRZNLIOEINU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7422
PSA	99.98
MR	96.8523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.29549
PM7_Total_Energy_ev	-4039.18444
PM7_Electronic_Energy_ev	-32598.2499
PM7_Dipole_Debye	3.39906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	327.28
PM7_COSMO_Volue_cubic_ang	410.38
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.7932269084649173
OPENEYE_Name	(2~{S})-1-[(1~{R},2~{R})-2-benzoylsulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)SC2CCCC2C(=O)N3CCCC3C(=O)O
Canonical_SMILES	O=C(N1CCC[C@H]1C(=O)O)[C@H]1CCC[C@H]1SC(=O)c1ccccc1
InChI	1/C18H21NO4S/c20-16(19-11-5-9-14(19)17(21)22)13-8-4-10-15(13)24-18(23)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H21NO4S/c20-16(19-11-5-9-14(19)17(21)22)13-8-4-10-15(13)24-18(23)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,(H,21,22)/t13-,14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,10,11,4,5,12,13,14,15,6,16,17,18,8,9,7,19,21,22,23,20,24/E:(2,3)(6,7)(21,22)/F:1,2,3,10,11,4,5,12,13,14,15,6,16,17,18,8,9,7,19,21,23,22,20,24/E:(2,3)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s10;s11;s10;s11;s8s12;s9s13;s14s16;s8s15s17;d7;d8;d9;s9;s7s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;/rC:4.0604,7.0968,0;3.1106,7.4098,0;4.2699,6.119,0;2.3628,6.7381,0;3.5221,5.4473,0;2.5647,5.7535,0;1.8207,5.0853,0;.4993,2.5426,0;2.9108,.2372,0;-1.9697,4.7283,0;;-1.9726,3.7266,0;1.0015,0,0;-1.0171,5.0371,0;-.3065,.9518,0;-1.0176,3.4153,0;1.3133,.9518,0;-.4319,4.2261,0;.5008,1.5426,0;2.0274,4.1069,0;1.3645,3.0439,0;3.7208,.8236,0;3.0136,-.7575,0;.87,5.3955,0;4.4324,7.4309,0;3.008,7.8991,0;4.7455,5.9645,0;1.8879,6.8946,0;3.6269,4.9584,0;-2.467,4.6771,0;-2.0729,5.2175,0;.0518,-.4973,0;-.4893,-.1031,0;-2.0773,3.2377,0;-2.4697,3.78,0;1.4904,-.1047,0;.9488,-.4972,0;-1.2198,5.4942,0;-.5835,5.2861,0;-.7634,.7487,0;-.5571,1.3845,0;-1.2209,2.9585,0;1.5638,1.3845,0;-.0601,3.8919,0;3.47,-.9616,0;
Duplicates	CHEMBL111578_s0;CHEMBL134666;CHEMBL134956;CHEMBL136015;CHEMBL422808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111578_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111578_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111578_s0.sdf