CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04489_p0 (4798)

Formula C₇H₁₃N₃O₄S

MW 235.26

InChIKey VKVCLXDFOQQABP-SFUNUCCQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.86

logP 0.3215

PSA 164.3

MR 55.9974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.23576

PM7_Total_Energy_ev -2952.27867

PM7_Electronic_Energy_ev -17055.20237

PM7_Dipole_Debye 4.46323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 242.79

PM7_COSMO_Volue_cubic_ang 266.36

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.050127679623086

OPENEYE_Name (2~{S})-2-(2-guanidinoethylsulfanyl)butanedioic acid

SMILES C(=O)(CC(C(=O)O)SCCN=C(N)N)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)SCCN=C(N)N

InChI 1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h11,13H,8-9H2

InChI_3D 1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,2,3,9,10,8,11,13,12,14,15/E:(8,9)(11,12)(13,14)/F:5,6,4,7,1,2,3,9,10,8,13,11,14,12,15/E:(8,9)/rA:28cCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;;s1;;s5;s2s4;d3s5;s3;s3;d1;d2;s1;s2;s6s7;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s13;s14;/rC:;-1.5,-2.5981,0;-4.4641,1.2679,0;-.5,-.866,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1,-1.7321,0;-4.4641,.2679,0;-5.3301,1.7679,0;-3.5981,1.7679,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-3.8481,-.6651,0;-3.3481,.201,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-5.7631,1.5179,0;-5.3301,2.2679,0;-3.5981,2.2679,0;-3.1651,1.5179,0;-.25,1.299,0;-1.25,-3.8971,0;

Duplicates DB04489_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p0.sdf

Formula	C₇H₁₃N₃O₄S
MW	235.26
InChIKey	VKVCLXDFOQQABP-SFUNUCCQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.86
logP	0.3215
PSA	164.3
MR	55.9974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.23576
PM7_Total_Energy_ev	-2952.27867
PM7_Electronic_Energy_ev	-17055.20237
PM7_Dipole_Debye	4.46323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	242.79
PM7_COSMO_Volue_cubic_ang	266.36
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.050127679623086
OPENEYE_Name	(2~{S})-2-(2-guanidinoethylsulfanyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)SCCN=C(N)N)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)SCCN=C(N)N
InChI	1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h11,13H,8-9H2
InChI_3D	1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,2,3,9,10,8,11,13,12,14,15/E:(8,9)(11,12)(13,14)/F:5,6,4,7,1,2,3,9,10,8,13,11,14,12,15/E:(8,9)/rA:28cCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;;s1;;s5;s2s4;d3s5;s3;s3;d1;d2;s1;s2;s6s7;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s13;s14;/rC:;-1.5,-2.5981,0;-4.4641,1.2679,0;-.5,-.866,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1,-1.7321,0;-4.4641,.2679,0;-5.3301,1.7679,0;-3.5981,1.7679,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-3.8481,-.6651,0;-3.3481,.201,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-5.7631,1.5179,0;-5.3301,2.2679,0;-3.5981,2.2679,0;-3.1651,1.5179,0;-.25,1.299,0;-1.25,-3.8971,0;
Duplicates	DB04489_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p0.sdf