CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07623 (7103)

Formula C₁₀H₈N₂S₂

MW 220.31

InChIKey UHBAPGWWRFVTFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.276

PSA 76.38

MR 60.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.62437

PM7_Total_Energy_ev -2061.53209

PM7_Electronic_Energy_ev -11639.35845

PM7_Dipole_Debye 1.29399

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 226.33

PM7_COSMO_Volue_cubic_ang 255.28

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -5.525

PM7_Electronigativity_ev 5.525

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 4.005987532808399

OPENEYE_Name 4-(4-pyridyldisulfanyl)pyridine

SMILES c1cnccc1SSc2ccncc2

Canonical_SMILES n1ccc(cc1)SSc1ccncc1

InChI 1/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H

InChI_3D 1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCCCCCCNNSSHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;

Duplicates DB07623

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07623.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07623.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07623.sdf

Formula	C₁₀H₈N₂S₂
MW	220.31
InChIKey	UHBAPGWWRFVTFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.276
PSA	76.38
MR	60.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.62437
PM7_Total_Energy_ev	-2061.53209
PM7_Electronic_Energy_ev	-11639.35845
PM7_Dipole_Debye	1.29399
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	226.33
PM7_COSMO_Volue_cubic_ang	255.28
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-5.525
PM7_Electronigativity_ev	5.525
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	4.005987532808399
OPENEYE_Name	4-(4-pyridyldisulfanyl)pyridine
SMILES	c1cnccc1SSc2ccncc2
Canonical_SMILES	n1ccc(cc1)SSc1ccncc1
InChI	1/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
InChI_3D	1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCCCCCCNNSSHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;
Duplicates	DB07623
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07623.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07623.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07623.sdf