CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11364 (9130)

Formula C₉H₁₂N₂O₄S

MW 244.26

InChIKey UUTKICFRNVKFRG-DIGJWGDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -0.4822

PSA 112.01

MR 64.4395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.72821

PM7_Total_Energy_ev -2998.55732

PM7_Electronic_Energy_ev -18313.9964

PM7_Dipole_Debye 5.80225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 238.53

PM7_COSMO_Volue_cubic_ang 267.7

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.129572368421053

OPENEYE_Name (4~{R})-3-[(2~{S})-5-oxopyrrolidine-2-carbonyl]thiazolidine-4-carboxylic acid

SMILES C1(=O)CCC(N1)C(=O)N2CSCC2C(=O)O

Canonical_SMILES O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O

InChI 1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/f/h10,14H

InChI_3D 1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1

AuxInfo 1/1/N:5,4,6,7,8,9,1,2,3,10,11,12,13,14,15,16/E:(14,15)/F:5,4,6,7,8,9,1,2,3,10,11,12,13,15,14,16/rA:28cCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;s1;s4;;;s2s5;s3s6;s1s8;s2s7s9;d1;d2;d3;s3;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s15;/rC:-.3065,.9518,0;1.8142,1.8173,0;4.1173,4.2239,0;;1.0015,0,0;4.353,2.315,0;3.4012,1.0046,0;1.3133,.9518,0;3.4028,2.6264,0;.5008,1.5426,0;2.8142,1.8162,0;-1.2577,1.2604,0;1.3151,2.6838,0;3.5308,5.0339,0;5.112,4.3268,0;4.3566,1.3147,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.4573,2.804,0;4.8504,2.2634,0;3.6041,.5476,0;2.9678,.7553,0;1.7697,.7476,0;2.97,2.8768,0;.5,2.0426,0;5.3161,4.7832,0;

Duplicates DB11364

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11364.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11364.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11364.sdf

Formula	C₉H₁₂N₂O₄S
MW	244.26
InChIKey	UUTKICFRNVKFRG-DIGJWGDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-0.4822
PSA	112.01
MR	64.4395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.72821
PM7_Total_Energy_ev	-2998.55732
PM7_Electronic_Energy_ev	-18313.9964
PM7_Dipole_Debye	5.80225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	238.53
PM7_COSMO_Volue_cubic_ang	267.7
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.129572368421053
OPENEYE_Name	(4~{R})-3-[(2~{S})-5-oxopyrrolidine-2-carbonyl]thiazolidine-4-carboxylic acid
SMILES	C1(=O)CCC(N1)C(=O)N2CSCC2C(=O)O
Canonical_SMILES	O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O
InChI	1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/f/h10,14H
InChI_3D	1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1
AuxInfo	1/1/N:5,4,6,7,8,9,1,2,3,10,11,12,13,14,15,16/E:(14,15)/F:5,4,6,7,8,9,1,2,3,10,11,12,13,15,14,16/rA:28cCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;s1;s4;;;s2s5;s3s6;s1s8;s2s7s9;d1;d2;d3;s3;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s15;/rC:-.3065,.9518,0;1.8142,1.8173,0;4.1173,4.2239,0;;1.0015,0,0;4.353,2.315,0;3.4012,1.0046,0;1.3133,.9518,0;3.4028,2.6264,0;.5008,1.5426,0;2.8142,1.8162,0;-1.2577,1.2604,0;1.3151,2.6838,0;3.5308,5.0339,0;5.112,4.3268,0;4.3566,1.3147,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.4573,2.804,0;4.8504,2.2634,0;3.6041,.5476,0;2.9678,.7553,0;1.7697,.7476,0;2.97,2.8768,0;.5,2.0426,0;5.3161,4.7832,0;
Duplicates	DB11364
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11364.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11364.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11364.sdf