CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03187_p0 (3459)

Formula C₁₁H₂₃NO₃S₃

MW 313.49

InChIKey BFRWEULQQALYNZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 3.1135

PSA 159.45

MR 83.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.49185

PM7_Total_Energy_ev -3264.9662

PM7_Electronic_Energy_ev -22374.78684

PM7_Dipole_Debye 5.00817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 329.92

PM7_COSMO_Volue_cubic_ang 385.81

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 2.93462296222664

OPENEYE_Name (6~{S})-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic acid

SMILES C(=O)(CCCCC(CCSCN)SSCCO)O

Canonical_SMILES OCCSS[C@H](CCSCN)CCCCC(=O)O

InChI 1/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:4,3,5,2,6,7,8,9,10,11,1,12,15,13,14,16,17,18/E:(14,15)/F:4,3,5,2,6,7,8,9,10,11,1,12,15,14,13,16,17,18/rA:41cCCCCCCCCCCCNOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s7;;s5s6;s10;d1;s1;s7;s8s10;s9;s11s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-5.0981,-1.8301,0;-3.5,-6.0622,0;-4.2321,-2.3301,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-5,-8.6603,0;1,0,0;-.5,.866,0;-5.9641,-1.3301,0;-4,-6.9282,0;-3.366,-2.8301,0;-3.366,-3.8301,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.8481,-1.3971,0;-5.3481,-2.2631,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.4821,-2.7631,0;-3.9821,-1.8971,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.067,-4.5801,0;-5.5,-8.6603,0;-4.75,-9.0933,0;-.25,1.299,0;-5.9641,-.8301,0;

Duplicates DB03187_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03187_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03187_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03187_p0.sdf

Formula	C₁₁H₂₃NO₃S₃
MW	313.49
InChIKey	BFRWEULQQALYNZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	3.1135
PSA	159.45
MR	83.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.49185
PM7_Total_Energy_ev	-3264.9662
PM7_Electronic_Energy_ev	-22374.78684
PM7_Dipole_Debye	5.00817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	329.92
PM7_COSMO_Volue_cubic_ang	385.81
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	2.93462296222664
OPENEYE_Name	(6~{S})-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic acid
SMILES	C(=O)(CCCCC(CCSCN)SSCCO)O
Canonical_SMILES	OCCSS[C@H](CCSCN)CCCCC(=O)O
InChI	1/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:4,3,5,2,6,7,8,9,10,11,1,12,15,13,14,16,17,18/E:(14,15)/F:4,3,5,2,6,7,8,9,10,11,1,12,15,14,13,16,17,18/rA:41cCCCCCCCCCCCNOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s7;;s5s6;s10;d1;s1;s7;s8s10;s9;s11s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-5.0981,-1.8301,0;-3.5,-6.0622,0;-4.2321,-2.3301,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-5,-8.6603,0;1,0,0;-.5,.866,0;-5.9641,-1.3301,0;-4,-6.9282,0;-3.366,-2.8301,0;-3.366,-3.8301,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.8481,-1.3971,0;-5.3481,-2.2631,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.4821,-2.7631,0;-3.9821,-1.8971,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.067,-4.5801,0;-5.5,-8.6603,0;-4.75,-9.0933,0;-.25,1.299,0;-5.9641,-.8301,0;
Duplicates	DB03187_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03187_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03187_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03187_p0.sdf