CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13356 (11099)

Formula C₁₄H₁₂S₂

MW 244.37

InChIKey AHXDSVSZEZHDLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.9192

PSA 50.6

MR 71.062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.9629

PM7_Total_Energy_ev -2235.64483

PM7_Electronic_Energy_ev -14165.8573

PM7_Dipole_Debye 1.86657

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 261.43

PM7_COSMO_Volue_cubic_ang 283.69

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.4309827574838456

OPENEYE_Name 2,7-dimethylthianthrene

SMILES c1cc2c(cc1C)Sc3ccc(cc3S2)C

Canonical_SMILES Cc1ccc2c(c1)Sc1c(S2)cc(cc1)C

InChI 1/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3

InChI_3D 1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,16,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCSSHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s9s12;s10s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-.8653,-.5012,0;6.0817,1.5078,0;2.6012,1.5123,0;2.6038,-.4989,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;.8677,-.9978,0;4.3406,2.0149,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.3315,1.0747,0;5.832,1.941,0;6.5149,1.7576,0;

Duplicates DB13356

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13356.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13356.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13356.sdf

Formula	C₁₄H₁₂S₂
MW	244.37
InChIKey	AHXDSVSZEZHDLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.9192
PSA	50.6
MR	71.062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.9629
PM7_Total_Energy_ev	-2235.64483
PM7_Electronic_Energy_ev	-14165.8573
PM7_Dipole_Debye	1.86657
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	261.43
PM7_COSMO_Volue_cubic_ang	283.69
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.4309827574838456
OPENEYE_Name	2,7-dimethylthianthrene
SMILES	c1cc2c(cc1C)Sc3ccc(cc3S2)C
Canonical_SMILES	Cc1ccc2c(c1)Sc1c(S2)cc(cc1)C
InChI	1/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3
InChI_3D	1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,16,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCSSHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s9s12;s10s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-.8653,-.5012,0;6.0817,1.5078,0;2.6012,1.5123,0;2.6038,-.4989,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;.8677,-.9978,0;4.3406,2.0149,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.3315,1.0747,0;5.832,1.941,0;6.5149,1.7576,0;
Duplicates	DB13356
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13356.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13356.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13356.sdf