CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00143_p7 (49)

Formula C₁₀H₁₆N₃O₆S

MW 306.31

InChIKey RWSXRVCMGQZWBV-NNWWZOKDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.16

logP -2.1411

PSA 199.24

MR 71.6251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.24178

PM7_Total_Energy_ev -3954.34449

PM7_Electronic_Energy_ev -24636.96169

PM7_Dipole_Debye 21.83341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.508

PM7_LUMO_Energy_ev 1.818

PM7_COSMO_Area_square_ang 321.88

PM7_COSMO_Volue_cubic_ang 345.96

PM7_Electron_Affinity_ev -1.818

PM7_Ionization_Energy_ev 5.508

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -1.845

PM7_Electronigativity_ev 1.845

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 0.46464987714987716

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/fC10H16N3O6S/h11-13H/q-1

InChI_3D 1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,18,15,17,19,20/E:(15,16)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;s3;s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s20;s11;/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;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;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;2.1651,.9821,0;-2.25,-3.8971,0;

Duplicates DB00143_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00143_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00143_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00143_p7.sdf

Formula	C₁₀H₁₆N₃O₆S
MW	306.31
InChIKey	RWSXRVCMGQZWBV-NNWWZOKDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.16
logP	-2.1411
PSA	199.24
MR	71.6251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.24178
PM7_Total_Energy_ev	-3954.34449
PM7_Electronic_Energy_ev	-24636.96169
PM7_Dipole_Debye	21.83341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.508
PM7_LUMO_Energy_ev	1.818
PM7_COSMO_Area_square_ang	321.88
PM7_COSMO_Volue_cubic_ang	345.96
PM7_Electron_Affinity_ev	-1.818
PM7_Ionization_Energy_ev	5.508
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-1.845
PM7_Electronigativity_ev	1.845
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	0.46464987714987716
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/fC10H16N3O6S/h11-13H/q-1
InChI_3D	1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,18,15,17,19,20/E:(15,16)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;s3;s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s20;s11;/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;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;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;2.1651,.9821,0;-2.25,-3.8971,0;
Duplicates	DB00143_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00143_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00143_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00143_p7.sdf