CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12192 (9935)

Formula C₁₂H₁₆N₂O₂S₂

MW 284.39

InChIKey JUTBAVRYDAKVGQ-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.7876

PSA 135.8

MR 77.9064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.76311

PM7_Total_Energy_ev -3007.02718

PM7_Electronic_Energy_ev -19789.22141

PM7_Dipole_Debye 2.58825

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 300.57

PM7_COSMO_Volue_cubic_ang 341.31

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.7806653442309988

OPENEYE_Name ~{N}1,~{N}3-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

SMILES c1cc(cc(c1)C(=O)NCCS)C(=O)NCCS

Canonical_SMILES SCCNC(=O)c1cccc(c1)C(=O)NCCS

InChI 1/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)

AuxInfo 1/1/N:1,2,3,9,10,11,12,4,5,6,7,8,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s9;s10;s7s9;s8s10;d7;d8;s11;s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;3.4648,-.0063,0;-.866,4.5104,0;4.3301,-.5075,0;-.866,5.5104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;5.1954,-1.0088,0;-.866,6.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;-.366,4.5104,0;-1.366,4.5104,0;4.5808,-.0749,0;4.0795,-.9402,0;-1.366,5.5104,0;-.366,5.5104,0;2.6003,.995,0;-1.299,3.2604,0;5.6288,-.7594,0;-1.299,6.7604,0;

Duplicates DB12192

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12192.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12192.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12192.sdf

Formula	C₁₂H₁₆N₂O₂S₂
MW	284.39
InChIKey	JUTBAVRYDAKVGQ-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.7876
PSA	135.8
MR	77.9064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.76311
PM7_Total_Energy_ev	-3007.02718
PM7_Electronic_Energy_ev	-19789.22141
PM7_Dipole_Debye	2.58825
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	300.57
PM7_COSMO_Volue_cubic_ang	341.31
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.7806653442309988
OPENEYE_Name	~{N}1,~{N}3-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
SMILES	c1cc(cc(c1)C(=O)NCCS)C(=O)NCCS
Canonical_SMILES	SCCNC(=O)c1cccc(c1)C(=O)NCCS
InChI	1/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
AuxInfo	1/1/N:1,2,3,9,10,11,12,4,5,6,7,8,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s9;s10;s7s9;s8s10;d7;d8;s11;s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;3.4648,-.0063,0;-.866,4.5104,0;4.3301,-.5075,0;-.866,5.5104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;5.1954,-1.0088,0;-.866,6.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;-.366,4.5104,0;-1.366,4.5104,0;4.5808,-.0749,0;4.0795,-.9402,0;-1.366,5.5104,0;-.366,5.5104,0;2.6003,.995,0;-1.299,3.2604,0;5.6288,-.7594,0;-1.299,6.7604,0;
Duplicates	DB12192
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12192.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12192.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12192.sdf