CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03408_p0 (3687)

Formula C₈H₁₄N₂O₅S

MW 250.27

InChIKey RITKHVBHSGLULN-TUSFSZEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.71

logP -0.2311

PSA 168.52

MR 57.7517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.48384

PM7_Total_Energy_ev -3198.57897

PM7_Electronic_Energy_ev -18433.55515

PM7_Dipole_Debye 2.94714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 267.12

PM7_COSMO_Volue_cubic_ang 285.32

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.8397935241670575

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

AuxInfo 1/1/N:5,4,6,7,8,1,2,3,9,10,11,12,14,13,15,16/E:(12,13)(14,15)/F:5,4,6,7,8,1,2,3,9,10,11,14,12,15,13,16/rA:30cCCCCCCCCNNOOOOOSHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s15;s16;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;-1.299,3.4821,0;.75,3.8971,0;

Duplicates DB03408_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p0.sdf

Formula	C₈H₁₄N₂O₅S
MW	250.27
InChIKey	RITKHVBHSGLULN-TUSFSZEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.71
logP	-0.2311
PSA	168.52
MR	57.7517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.48384
PM7_Total_Energy_ev	-3198.57897
PM7_Electronic_Energy_ev	-18433.55515
PM7_Dipole_Debye	2.94714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	267.12
PM7_COSMO_Volue_cubic_ang	285.32
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.8397935241670575
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
AuxInfo	1/1/N:5,4,6,7,8,1,2,3,9,10,11,12,14,13,15,16/E:(12,13)(14,15)/F:5,4,6,7,8,1,2,3,9,10,11,14,12,15,13,16/rA:30cCCCCCCCCNNOOOOOSHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s15;s16;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;-1.299,3.4821,0;.75,3.8971,0;
Duplicates	DB03408_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p0.sdf