CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11448 (9199)

Formula C₁₁H₁₂NO₄PS₂

MW 317.31

InChIKey LMNZTLDVJIUSHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.0791

PSA 123.04

MR 81.664

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.25397

PM7_Total_Energy_ev -3410.28166

PM7_Electronic_Energy_ev -21230.65748

PM7_Dipole_Debye 5.90946

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 299.75

PM7_COSMO_Volue_cubic_ang 343.65

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 3.8042427321478973

OPENEYE_Name 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CSP(=S)(OC)OC

Canonical_SMILES COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC

InChI 1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

InChI_3D 1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,11,5,6,7,8,12,13,14,15,16,17,18,19/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:31nCCCCCCCCCCCNOOOOPSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;s7s8s11;d7;d8;s9;s10;s15s16;d17;s11s17;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;8.2858,-.5033,0;6.2859,-2.5034,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2858,-.5034,0;6.2859,-1.5034,0;6.2858,-.5034,0;6.2857,.4966,0;5.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;8.2858,-.0033,0;8.2858,-1.0033,0;8.7858,-.5033,0;6.7859,-2.5034,0;5.7859,-2.5035,0;6.2859,-3.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;

Duplicates DB11448

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11448.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11448.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11448.sdf

Formula	C₁₁H₁₂NO₄PS₂
MW	317.31
InChIKey	LMNZTLDVJIUSHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.0791
PSA	123.04
MR	81.664
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.25397
PM7_Total_Energy_ev	-3410.28166
PM7_Electronic_Energy_ev	-21230.65748
PM7_Dipole_Debye	5.90946
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	299.75
PM7_COSMO_Volue_cubic_ang	343.65
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	3.8042427321478973
OPENEYE_Name	2-(dimethoxyphosphinothioylsulfanylmethyl)isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CSP(=S)(OC)OC
Canonical_SMILES	COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC
InChI	1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
InChI_3D	1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,11,5,6,7,8,12,13,14,15,16,17,18,19/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:31nCCCCCCCCCCCNOOOOPSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;s7s8s11;d7;d8;s9;s10;s15s16;d17;s11s17;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;8.2858,-.5033,0;6.2859,-2.5034,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2858,-.5034,0;6.2859,-1.5034,0;6.2858,-.5034,0;6.2857,.4966,0;5.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;8.2858,-.0033,0;8.2858,-1.0033,0;8.7858,-.5033,0;6.7859,-2.5034,0;5.7859,-2.5035,0;6.2859,-3.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;
Duplicates	DB11448
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11448.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11448.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11448.sdf