CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04701_p0 (5025)

Formula C₁₁H₁₉N₃O₆S

MW 321.35

InChIKey QTQDDTSVRVWHMO-SKKXPSLENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.64

logP -0.2908

PSA 184.12

MR 74.8364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.15906

PM7_Total_Energy_ev -4116.44567

PM7_Electronic_Energy_ev -27234.57397

PM7_Dipole_Debye 3.3577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 337.45

PM7_COSMO_Volue_cubic_ang 376.85

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.2535

PM7_Electronigativity_ev 4.2535

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.1025290238233585

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

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

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

InChI 1/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/f/h13-14,16,19H

InChI_3D 1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

AuxInfo 1/1/N:5,8,6,7,9,11,10,1,3,2,4,12,13,14,15,17,19,16,18,20,21/E:(16,17)(19,20)/F:5,8,6,7,9,11,10,1,3,2,4,12,13,14,15,19,17,16,20,18,21/rA:40cCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;;s2s9;s4s8;s11;s2s7;s1s10;d1;d2;d3;d4;s3;s4;s5s9;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s19;s20;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,.2321,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;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;1.7321,.7321,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.0179,0;-.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;.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;

Duplicates DB04701_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04701_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04701_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04701_p0.sdf

Formula	C₁₁H₁₉N₃O₆S
MW	321.35
InChIKey	QTQDDTSVRVWHMO-SKKXPSLENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.64
logP	-0.2908
PSA	184.12
MR	74.8364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.15906
PM7_Total_Energy_ev	-4116.44567
PM7_Electronic_Energy_ev	-27234.57397
PM7_Dipole_Debye	3.3577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	337.45
PM7_COSMO_Volue_cubic_ang	376.85
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.2535
PM7_Electronigativity_ev	4.2535
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.1025290238233585
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(methylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC
Canonical_SMILES	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/f/h13-14,16,19H
InChI_3D	1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
AuxInfo	1/1/N:5,8,6,7,9,11,10,1,3,2,4,12,13,14,15,17,19,16,18,20,21/E:(16,17)(19,20)/F:5,8,6,7,9,11,10,1,3,2,4,12,13,14,15,19,17,16,20,18,21/rA:40cCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;;s2s9;s4s8;s11;s2s7;s1s10;d1;d2;d3;d4;s3;s4;s5s9;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s19;s20;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,.2321,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;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;1.7321,.7321,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.0179,0;-.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;.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;
Duplicates	DB04701_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04701_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04701_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04701_p0.sdf