CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110375_s0 (11215)

Formula C₉H₁₃NO₄S

MW 231.27

InChIKey ORFGPZNJDHOWLV-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.0924

PSA 113.48

MR 60.1748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.5221

PM7_Total_Energy_ev -2826.29589

PM7_Electronic_Energy_ev -17092.45649

PM7_Dipole_Debye 4.21953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 237.2

PM7_COSMO_Volue_cubic_ang 266.54

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.311754156421965

OPENEYE_Name (2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-5-oxo-pyrrolidine-2-carboxylic acid

SMILES C1(=O)CCC(N1C(=O)C(C)CS)C(=O)O

Canonical_SMILES SC[C@H](C(=O)N1C(=O)CC[C@@H]1C(=O)O)C

InChI 1/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)/t5-,6-/m1/s1

AuxInfo 1/1/N:7,5,4,8,9,6,1,3,2,10,11,13,12,14,15/E:(13,14)/F:7,5,4,8,9,6,1,3,2,10,11,13,14,12,15/rA:28cCCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;;;s3s7s8;s1s3s6;d1;d2;d3;s2;s8;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s14;s15;/rC:-.3065,.9518,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;1.3133,.9518,0;-1.2343,3.54,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2577,1.2604,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;.6298,4.7749,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.47,-.9616,0;.3792,5.2075,0;

Duplicates CHEMBL110375_s0;CHEMBL311525

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110375_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110375_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110375_s0.sdf

Formula	C₉H₁₃NO₄S
MW	231.27
InChIKey	ORFGPZNJDHOWLV-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.0924
PSA	113.48
MR	60.1748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.5221
PM7_Total_Energy_ev	-2826.29589
PM7_Electronic_Energy_ev	-17092.45649
PM7_Dipole_Debye	4.21953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	237.2
PM7_COSMO_Volue_cubic_ang	266.54
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.311754156421965
OPENEYE_Name	(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-5-oxo-pyrrolidine-2-carboxylic acid
SMILES	C1(=O)CCC(N1C(=O)C(C)CS)C(=O)O
Canonical_SMILES	SC[C@H](C(=O)N1C(=O)CC[C@@H]1C(=O)O)C
InChI	1/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)/t5-,6-/m1/s1
AuxInfo	1/1/N:7,5,4,8,9,6,1,3,2,10,11,13,12,14,15/E:(13,14)/F:7,5,4,8,9,6,1,3,2,10,11,13,14,12,15/rA:28cCCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;;;s3s7s8;s1s3s6;d1;d2;d3;s2;s8;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s14;s15;/rC:-.3065,.9518,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;1.3133,.9518,0;-1.2343,3.54,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2577,1.2604,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;.6298,4.7749,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.47,-.9616,0;.3792,5.2075,0;
Duplicates	CHEMBL110375_s0;CHEMBL311525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110375_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110375_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110375_s0.sdf