CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14200 (11858)

Formula C₁₃H₁₆N₂S₂

MW 264.4

InChIKey DEQZTKGFXNUBJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 4.6166

PSA 78.46

MR 76.0637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.05435

PM7_Total_Energy_ev -2538.37318

PM7_Electronic_Energy_ev -17069.13481

PM7_Dipole_Debye 2.36431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 283.46

PM7_COSMO_Volue_cubic_ang 315.17

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 2.876721198156682

OPENEYE_Name ~{N}-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

SMILES c1ccc2c(c1)nc(s2)SNC3CCCCC3

Canonical_SMILES C1CCC(CC1)NSc1nc2c(s1)cccc2

InChI 1/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2

InChI_3D 1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2

AuxInfo 1/0/N:8,9,10,1,2,11,12,3,4,13,5,6,7,14,15,16,17/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;s5d7;s13;s6s7;s7s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;8.0733,.0733,0;7.134,-.2696,0;8.2517,1.0573,0;6.3652,.378,0;7.4829,1.7049,0;6.5357,1.3685,0;2.6938,-.3125,0;4.7857,1.3684,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.5733,.0719,0;8.1597,-.4192,0;7.384,-.7027,0;6.7506,-.5907,0;8.503,1.4896,0;8.7209,.8845,0;6.1152,-.0551,0;5.895,.548,0;7.2355,2.1394,0;7.8672,2.0248,0;6.4508,1.8612,0;4.5357,1.8014,0;

Duplicates DB14200

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14200.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14200.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14200.sdf

Formula	C₁₃H₁₆N₂S₂
MW	264.4
InChIKey	DEQZTKGFXNUBJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	4.6166
PSA	78.46
MR	76.0637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.05435
PM7_Total_Energy_ev	-2538.37318
PM7_Electronic_Energy_ev	-17069.13481
PM7_Dipole_Debye	2.36431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	283.46
PM7_COSMO_Volue_cubic_ang	315.17
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	2.876721198156682
OPENEYE_Name	~{N}-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
SMILES	c1ccc2c(c1)nc(s2)SNC3CCCCC3
Canonical_SMILES	C1CCC(CC1)NSc1nc2c(s1)cccc2
InChI	1/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
InChI_3D	1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
AuxInfo	1/0/N:8,9,10,1,2,11,12,3,4,13,5,6,7,14,15,16,17/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;s5d7;s13;s6s7;s7s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;8.0733,.0733,0;7.134,-.2696,0;8.2517,1.0573,0;6.3652,.378,0;7.4829,1.7049,0;6.5357,1.3685,0;2.6938,-.3125,0;4.7857,1.3684,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.5733,.0719,0;8.1597,-.4192,0;7.384,-.7027,0;6.7506,-.5907,0;8.503,1.4896,0;8.7209,.8845,0;6.1152,-.0551,0;5.895,.548,0;7.2355,2.1394,0;7.8672,2.0248,0;6.4508,1.8612,0;4.5357,1.8014,0;
Duplicates	DB14200
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14200.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14200.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14200.sdf