CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14202 (11860)

Formula C₁₁H₁₂N₂OS₂

MW 252.35

InChIKey MHKLKWCYGIBEQF-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.5735

PSA 78.9

MR 71.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.43884

PM7_Total_Energy_ev -2533.06023

PM7_Electronic_Energy_ev -15720.64895

PM7_Dipole_Debye 1.11322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 257.21

PM7_COSMO_Volue_cubic_ang 280.65

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 2.7607286364854007

OPENEYE_Name 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine

SMILES c1ccc2c(c1)nc(s2)SN3CCOCC3

Canonical_SMILES O1CCN(CC1)Sc1nc2c(s1)cccc2

InChI 1/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2

InChI_3D 1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2

AuxInfo 1/0/N:1,2,3,4,8,9,10,11,5,6,7,12,13,14,15,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s5d7;s8s9;s10s11;s6s7;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;/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;4.2832,2.233,0;5.7858,1.3656,0;4.7857,3.1035,0;6.2883,2.2361,0;2.6938,-.3125,0;4.7857,1.3684,0;5.7908,3.1095,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.9008,1.9108,0;3.8998,2.554,0;6.2555,1.1941,0;5.698,.8733,0;4.3155,3.2736,0;4.8706,3.5963,0;6.6726,2.556,0;6.6707,1.914,0;

Duplicates DB14202

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14202.sdf

Formula	C₁₁H₁₂N₂OS₂
MW	252.35
InChIKey	MHKLKWCYGIBEQF-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.5735
PSA	78.9
MR	71.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.43884
PM7_Total_Energy_ev	-2533.06023
PM7_Electronic_Energy_ev	-15720.64895
PM7_Dipole_Debye	1.11322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	257.21
PM7_COSMO_Volue_cubic_ang	280.65
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	2.7607286364854007
OPENEYE_Name	4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
SMILES	c1ccc2c(c1)nc(s2)SN3CCOCC3
Canonical_SMILES	O1CCN(CC1)Sc1nc2c(s1)cccc2
InChI	1/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
InChI_3D	1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
AuxInfo	1/0/N:1,2,3,4,8,9,10,11,5,6,7,12,13,14,15,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s5d7;s8s9;s10s11;s6s7;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;/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;4.2832,2.233,0;5.7858,1.3656,0;4.7857,3.1035,0;6.2883,2.2361,0;2.6938,-.3125,0;4.7857,1.3684,0;5.7908,3.1095,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.9008,1.9108,0;3.8998,2.554,0;6.2555,1.1941,0;5.698,.8733,0;4.3155,3.2736,0;4.8706,3.5963,0;6.6726,2.556,0;6.6707,1.914,0;
Duplicates	DB14202
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14202.sdf