CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04153_p0 (4454)

Formula C₁₁H₁₉N₃O₇S

MW 337.35

InChIKey PIUSLWSYOYFRFR-UGQMSLHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.27

logP -0.9708

PSA 204.35

MR 75.9982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.05183

PM7_Total_Energy_ev -4411.45806

PM7_Electronic_Energy_ev -29467.10727

PM7_Dipole_Debye 2.18261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 345.94

PM7_COSMO_Volue_cubic_ang 386.75

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.343376825563734

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

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCO

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

InChI 1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/f/h13-14,17,20H

InChI_3D 1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

AuxInfo 1/1/N:7,5,6,8,9,11,10,1,3,2,4,12,13,14,21,15,17,19,16,18,20,22/E:(17,18)(20,21)/F:7,5,6,8,9,11,10,1,3,2,4,12,13,14,21,15,19,17,16,20,18,22/rA:41cCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;;s2s8;s4s7;s11;s2s6;s1s10;d1;d2;d3;d4;s3;s4;s9;s8s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s19;s20;s21;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;2.5981,.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-.2679,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;2.8481,.6651,0;2.3481,-.201,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;3.4641,-.7679,0;

Duplicates DB04153_p0;DB05446_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04153_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04153_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04153_p0.sdf

Formula	C₁₁H₁₉N₃O₇S
MW	337.35
InChIKey	PIUSLWSYOYFRFR-UGQMSLHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.27
logP	-0.9708
PSA	204.35
MR	75.9982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.05183
PM7_Total_Energy_ev	-4411.45806
PM7_Electronic_Energy_ev	-29467.10727
PM7_Dipole_Debye	2.18261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	345.94
PM7_COSMO_Volue_cubic_ang	386.75
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.343376825563734
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCO
Canonical_SMILES	OCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/f/h13-14,17,20H
InChI_3D	1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
AuxInfo	1/1/N:7,5,6,8,9,11,10,1,3,2,4,12,13,14,21,15,17,19,16,18,20,22/E:(17,18)(20,21)/F:7,5,6,8,9,11,10,1,3,2,4,12,13,14,21,15,19,17,16,20,18,22/rA:41cCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;;s2s8;s4s7;s11;s2s6;s1s10;d1;d2;d3;d4;s3;s4;s9;s8s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s19;s20;s21;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;2.5981,.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-.2679,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;2.8481,.6651,0;2.3481,-.201,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;3.4641,-.7679,0;
Duplicates	DB04153_p0;DB05446_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04153_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04153_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04153_p0.sdf