CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03738_t0 (4024)

Formula C₁₁H₂₀N₂O₄S

MW 276.35

InChIKey GVPONLWGQFZYSV-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 0.1711

PSA 137.46

MR 70.513

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.54959

PM7_Total_Energy_ev -3352.58783

PM7_Electronic_Energy_ev -23131.22789

PM7_Dipole_Debye 5.84588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 290.24

PM7_COSMO_Volue_cubic_ang 335.06

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.7346180771624145

OPENEYE_Name (2~{R})-2,4-dihydroxy-3,3-dimethyl-~{N}-[3-oxo-3-[[(~{Z})-2-sulfanylvinyl]amino]propyl]butanamide

SMILES C(=CS)NC(=O)CCNC(=O)C(C(C)(C)CO)O

Canonical_SMILES S/C=CNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O

InChI 1/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/f/h12-13H

InChI_3D 1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,2,9,3,10,4,11,12,13,16,14,17,15,18/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s7;;s4;s5s6s9s10;s1s3;s4s8;d3;d4;s9;s10;s2;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s16;s17;s18;/rC:;-.5,-.866,0;0,1.7321,0;-1.866,1.9641,0;-4.4641,.4641,0;-4.0981,1.8301,0;-.5,2.5981,0;-1,3.4641,0;-3.0981,.0981,0;-2.7321,1.4641,0;-3.5981,.9641,0;-.5,.866,0;-1.866,2.9641,0;1,1.7321,0;-1,1.4641,0;-2.5981,-.7679,0;-2.2321,.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-4.2141,.0311,0;-4.7141,.8971,0;-4.8971,.2141,0;-4.5311,1.5801,0;-3.6651,2.0801,0;-4.3481,2.2631,0;-.933,2.3481,0;-.067,2.8481,0;-.567,3.7141,0;-1.25,3.8971,0;-2.6651,.3481,0;-3.5311,-.1519,0;-2.9821,1.8971,0;-1,.866,0;-2.299,3.2141,0;-2.0981,-.7679,0;-1.7321,.5981,0;-.25,-2.1651,0;

Duplicates DB03738_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03738_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03738_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03738_t0.sdf

Formula	C₁₁H₂₀N₂O₄S
MW	276.35
InChIKey	GVPONLWGQFZYSV-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	0.1711
PSA	137.46
MR	70.513
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.54959
PM7_Total_Energy_ev	-3352.58783
PM7_Electronic_Energy_ev	-23131.22789
PM7_Dipole_Debye	5.84588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	290.24
PM7_COSMO_Volue_cubic_ang	335.06
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.7346180771624145
OPENEYE_Name	(2~{R})-2,4-dihydroxy-3,3-dimethyl-~{N}-[3-oxo-3-[[(~{Z})-2-sulfanylvinyl]amino]propyl]butanamide
SMILES	C(=CS)NC(=O)CCNC(=O)C(C(C)(C)CO)O
Canonical_SMILES	S/C=CNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O
InChI	1/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/f/h12-13H
InChI_3D	1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,2,9,3,10,4,11,12,13,16,14,17,15,18/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s7;;s4;s5s6s9s10;s1s3;s4s8;d3;d4;s9;s10;s2;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s16;s17;s18;/rC:;-.5,-.866,0;0,1.7321,0;-1.866,1.9641,0;-4.4641,.4641,0;-4.0981,1.8301,0;-.5,2.5981,0;-1,3.4641,0;-3.0981,.0981,0;-2.7321,1.4641,0;-3.5981,.9641,0;-.5,.866,0;-1.866,2.9641,0;1,1.7321,0;-1,1.4641,0;-2.5981,-.7679,0;-2.2321,.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-4.2141,.0311,0;-4.7141,.8971,0;-4.8971,.2141,0;-4.5311,1.5801,0;-3.6651,2.0801,0;-4.3481,2.2631,0;-.933,2.3481,0;-.067,2.8481,0;-.567,3.7141,0;-1.25,3.8971,0;-2.6651,.3481,0;-3.5311,-.1519,0;-2.9821,1.8971,0;-1,.866,0;-2.299,3.2141,0;-2.0981,-.7679,0;-1.7321,.5981,0;-.25,-2.1651,0;
Duplicates	DB03738_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03738_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03738_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03738_t0.sdf