CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15780 (12607)

Formula C₈H₁₃N₃O₅S

MW 263.27

InChIKey RXACEEPNTRHYBQ-SGOZMDJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP -1.4779

PSA 163.4

MR 59.2759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.34332

PM7_Total_Energy_ev -3371.36685

PM7_Electronic_Energy_ev -18778.23681

PM7_Dipole_Debye 4.60877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 289.15

PM7_COSMO_Volue_cubic_ang 294.7

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.8799896922354047

OPENEYE_Name 2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid

SMILES C(=O)(CNC(=O)CS)NCC(=O)NCC(=O)O

Canonical_SMILES SCC(=O)NCC(=O)NCC(=O)NCC(=O)O

InChI 1/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)/f/h9-11,15H

InChI_3D 1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

AuxInfo 1/1/N:6,5,8,7,1,2,3,4,9,10,11,12,13,14,15,16,17/E:(15,16)/F:6,5,8,7,1,2,3,4,9,10,11,12,13,14,16,15,17/rA:30nCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1s6;s3s5;s2s8;d1;d2;d3;d4;s4;s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s16;s17;/rC:;.5,2.5981,0;-.5,-2.5981,0;1,5.1962,0;-.5,-.866,0;0,1.7321,0;-1,-3.4641,0;.5,4.3301,0;-.5,.866,0;-1,-1.7321,0;0,3.4641,0;1,0,0;1.5,2.5981,0;.5,-2.5981,0;2,5.1962,0;.5,6.0622,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-3.7141,0;-1.433,-3.2141,0;.933,4.0801,0;.067,4.5801,0;-1,.866,0;-1.5,-1.7321,0;-.5,3.4641,0;.75,6.4952,0;-1.25,-4.7631,0;

Duplicates DB15780

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15780.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15780.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15780.sdf

Formula	C₈H₁₃N₃O₅S
MW	263.27
InChIKey	RXACEEPNTRHYBQ-SGOZMDJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	-1.4779
PSA	163.4
MR	59.2759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.34332
PM7_Total_Energy_ev	-3371.36685
PM7_Electronic_Energy_ev	-18778.23681
PM7_Dipole_Debye	4.60877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	289.15
PM7_COSMO_Volue_cubic_ang	294.7
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.8799896922354047
OPENEYE_Name	2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
SMILES	C(=O)(CNC(=O)CS)NCC(=O)NCC(=O)O
Canonical_SMILES	SCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChI	1/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)/f/h9-11,15H
InChI_3D	1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)
AuxInfo	1/1/N:6,5,8,7,1,2,3,4,9,10,11,12,13,14,15,16,17/E:(15,16)/F:6,5,8,7,1,2,3,4,9,10,11,12,13,14,16,15,17/rA:30nCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1s6;s3s5;s2s8;d1;d2;d3;d4;s4;s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s16;s17;/rC:;.5,2.5981,0;-.5,-2.5981,0;1,5.1962,0;-.5,-.866,0;0,1.7321,0;-1,-3.4641,0;.5,4.3301,0;-.5,.866,0;-1,-1.7321,0;0,3.4641,0;1,0,0;1.5,2.5981,0;.5,-2.5981,0;2,5.1962,0;.5,6.0622,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-3.7141,0;-1.433,-3.2141,0;.933,4.0801,0;.067,4.5801,0;-1,.866,0;-1.5,-1.7321,0;-.5,3.4641,0;.75,6.4952,0;-1.25,-4.7631,0;
Duplicates	DB15780
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15780.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15780.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15780.sdf