CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11477_p0 (9219)

Formula C₁₂H₁₆N₂S

MW 220.33

InChIKey BPICBUSOMSTKRF-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.7168

PSA 49.69

MR 72.5887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.99671

PM7_Total_Energy_ev -2239.03795

PM7_Electronic_Energy_ev -14815.30225

PM7_Dipole_Debye 2.32801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 249.63

PM7_COSMO_Volue_cubic_ang 275.48

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.5287416918429004

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-5,6-dihydro-4~{H}-1,3-thiazin-2-amine

SMILES c1cc(c(c(c1)C)NC2=NCCCS2)C

Canonical_SMILES Cc1cccc(c1NC1=NCCCS1)C

InChI 1/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)

AuxInfo 1/1/N:11,12,1,8,2,3,9,10,4,5,6,7,13,14,15/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:31nCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s4;s5;d7s9;s6s7;s7s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:6.5042,-.0141,0;6.51,.9859,0;5.6381,-.5141,0;5.641,1.4911,0;4.769,-.0089,0;4.7661,.9963,0;1.735,1.0052,0;;.8675,-.4975,0;0,1.0052,0;5.6469,2.4911,0;3.903,-.5089,0;1.735,0,0;3.2531,1.8757,0;.8675,1.5129,0;6.9364,-.2654,0;6.9441,1.234,0;5.6373,-1.0141,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.4922,.9174,0;-.1729,1.4744,0;6.1469,2.4881,0;5.1469,2.494,0;5.6498,2.9911,0;3.653,-.0759,0;4.153,-.9419,0;3.47,-.7589,0;3.2546,2.3757,0;

Duplicates DB11477_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11477_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11477_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11477_p0.sdf

Formula	C₁₂H₁₆N₂S
MW	220.33
InChIKey	BPICBUSOMSTKRF-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.7168
PSA	49.69
MR	72.5887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.99671
PM7_Total_Energy_ev	-2239.03795
PM7_Electronic_Energy_ev	-14815.30225
PM7_Dipole_Debye	2.32801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	249.63
PM7_COSMO_Volue_cubic_ang	275.48
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.5287416918429004
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-5,6-dihydro-4~{H}-1,3-thiazin-2-amine
SMILES	c1cc(c(c(c1)C)NC2=NCCCS2)C
Canonical_SMILES	Cc1cccc(c1NC1=NCCCS1)C
InChI	1/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:11,12,1,8,2,3,9,10,4,5,6,7,13,14,15/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:31nCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s4;s5;d7s9;s6s7;s7s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:6.5042,-.0141,0;6.51,.9859,0;5.6381,-.5141,0;5.641,1.4911,0;4.769,-.0089,0;4.7661,.9963,0;1.735,1.0052,0;;.8675,-.4975,0;0,1.0052,0;5.6469,2.4911,0;3.903,-.5089,0;1.735,0,0;3.2531,1.8757,0;.8675,1.5129,0;6.9364,-.2654,0;6.9441,1.234,0;5.6373,-1.0141,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.4922,.9174,0;-.1729,1.4744,0;6.1469,2.4881,0;5.1469,2.494,0;5.6498,2.9911,0;3.653,-.0759,0;4.153,-.9419,0;3.47,-.7589,0;3.2546,2.3757,0;
Duplicates	DB11477_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11477_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11477_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11477_p0.sdf