CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11327_t0 (9116)

Formula C₁₀H₈N₂O₂S₂

MW 252.31

InChIKey ZHDBTKPXEJDTTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 2.646

PSA 97.54

MR 76.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.28437

PM7_Total_Energy_ev -2648.94357

PM7_Electronic_Energy_ev -15968.25542

PM7_Dipole_Debye 1.03054

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 237.41

PM7_COSMO_Volue_cubic_ang 277.96

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.502374983237227

OPENEYE_Name 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium

SMILES c1cc[n+](c(c1)SSc2cccc[n+]2[O-])[O-]

Canonical_SMILES ON1CCCCC1SSC1CCCCN1O

InChI 1/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H

InChI_3D 1S/C10H20N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h9-10,13-14H,1-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.5,12.5/rA:24nCCCCCCCCCCN+N+O-O-SSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s11;s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.4729,5.0003,0;-.8675,.4975,0;4.3404,4.5028,0;.8675,.4975,0;2.6054,4.5028,0;-.8675,1.5027,0;4.3404,3.4976,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;3.4729,2.9899,0;0,3.0104,0;3.4729,1.9899,0;1.735,2.0001,0;1.7379,3.0001,0;0,-.5,0;3.4729,5.5003,0;-1.3001,.2469,0;4.7731,4.7534,0;1.3001,.2469,0;2.1728,4.7534,0;-1.3012,1.7514,0;4.7742,3.2489,0;

Duplicates DB11327_t0;DB11327_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11327_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11327_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11327_t0.sdf

Formula	C₁₀H₈N₂O₂S₂
MW	252.31
InChIKey	ZHDBTKPXEJDTTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	2.646
PSA	97.54
MR	76.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.28437
PM7_Total_Energy_ev	-2648.94357
PM7_Electronic_Energy_ev	-15968.25542
PM7_Dipole_Debye	1.03054
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	237.41
PM7_COSMO_Volue_cubic_ang	277.96
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.502374983237227
OPENEYE_Name	1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium
SMILES	c1cc[n+](c(c1)SSc2cccc[n+]2[O-])[O-]
Canonical_SMILES	ON1CCCCC1SSC1CCCCN1O
InChI	1/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H
InChI_3D	1S/C10H20N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h9-10,13-14H,1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.5,12.5/rA:24nCCCCCCCCCCN+N+O-O-SSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s11;s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.4729,5.0003,0;-.8675,.4975,0;4.3404,4.5028,0;.8675,.4975,0;2.6054,4.5028,0;-.8675,1.5027,0;4.3404,3.4976,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;3.4729,2.9899,0;0,3.0104,0;3.4729,1.9899,0;1.735,2.0001,0;1.7379,3.0001,0;0,-.5,0;3.4729,5.5003,0;-1.3001,.2469,0;4.7731,4.7534,0;1.3001,.2469,0;2.1728,4.7534,0;-1.3012,1.7514,0;4.7742,3.2489,0;
Duplicates	DB11327_t0;DB11327_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11327_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11327_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11327_t0.sdf