CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03364 (3649)

Formula C₆H₁₂N₂O₃S

MW 192.23

InChIKey DEWDMTSMCKXBNP-AOLJGDRCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 0.9522

PSA 117.72

MR 46.4169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.4343

PM7_Total_Energy_ev -2335.00027

PM7_Electronic_Energy_ev -12379.81857

PM7_Dipole_Debye 4.71955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 213.83

PM7_COSMO_Volue_cubic_ang 226.29

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.049081081081081

OPENEYE_Name (2~{R})-4-methylsulfanyl-2-ureido-butanoic acid

SMILES C(=O)(C(CCSC)NC(=O)N)O

Canonical_SMILES CSCC[C@H](C(=O)O)NC(=O)N

InChI 1/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2

InChI_3D 1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,11,10,12/E:(9,10)/F:3,4,5,6,1,2,7,8,11,9,10,12/rA:24cCCCCCCNNOOOSHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s2s6;d1;d2;s1;s3s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s11;/rC:;-2,-1.7321,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.933,-.616,0;-3,-2.5981,0;-2.25,-3.0311,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates DB03364

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03364.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03364.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03364.sdf

Formula	C₆H₁₂N₂O₃S
MW	192.23
InChIKey	DEWDMTSMCKXBNP-AOLJGDRCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	0.9522
PSA	117.72
MR	46.4169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.4343
PM7_Total_Energy_ev	-2335.00027
PM7_Electronic_Energy_ev	-12379.81857
PM7_Dipole_Debye	4.71955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	213.83
PM7_COSMO_Volue_cubic_ang	226.29
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.049081081081081
OPENEYE_Name	(2~{R})-4-methylsulfanyl-2-ureido-butanoic acid
SMILES	C(=O)(C(CCSC)NC(=O)N)O
Canonical_SMILES	CSCC[C@H](C(=O)O)NC(=O)N
InChI	1/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2
InChI_3D	1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,11,10,12/E:(9,10)/F:3,4,5,6,1,2,7,8,11,9,10,12/rA:24cCCCCCCNNOOOSHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s2s6;d1;d2;s1;s3s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s11;/rC:;-2,-1.7321,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.933,-.616,0;-3,-2.5981,0;-2.25,-3.0311,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	DB03364
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03364.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03364.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03364.sdf