CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00413_p7 (412)

Formula C₁₀H₁₈N₃S

MW 212.33

InChIKey FASDKYOPVNHBLU-JLTQVURZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.1372

PSA 83.76

MR 62.4308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.0521

PM7_Total_Energy_ev -2200.61534

PM7_Electronic_Energy_ev -14121.78176

PM7_Dipole_Debye 9.54946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.202

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 252.37

PM7_COSMO_Volue_cubic_ang 265.19

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 11.202

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -7.419

PM7_Electronigativity_ev 7.419

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 7.274856066613799

OPENEYE_Name [(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propyl-ammonium

SMILES c12c(sc(n1)N)CC(CC2)[NH2+]CCC

Canonical_SMILES CCC[NH2+][C@H]1CCc2c(C1)sc(n2)N

InChI 1/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+1/fC10H18N3S/h12H,11H2/q+1

InChI_3D 1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,9,6,4,10,5,7,1,2,3,12,13,11,14/F:m/rA:32cCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5s6;;s8;s9;s1d3;s3;s7s10;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.9379,.3035,0;-2.9534,.479,0;-1.9689,.6546,0;2.6938,-.3125,0;4.2858,.5024,0;-.9845,.8302,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.8501,-.1888,0;-4.0256,.7957,0;-4.4301,.2157,0;-3.0412,.9713,0;-2.8656,-.0132,0;-2.0567,1.1469,0;-1.8811,.1624,0;4.5358,.9354,0;4.5358,.0694,0;-.8967,.338,0;-1.0723,1.3224,0;

Duplicates DB00413_p7;DB15130_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p7.sdf

Formula	C₁₀H₁₈N₃S
MW	212.33
InChIKey	FASDKYOPVNHBLU-JLTQVURZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.1372
PSA	83.76
MR	62.4308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.0521
PM7_Total_Energy_ev	-2200.61534
PM7_Electronic_Energy_ev	-14121.78176
PM7_Dipole_Debye	9.54946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.202
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	252.37
PM7_COSMO_Volue_cubic_ang	265.19
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	11.202
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-7.419
PM7_Electronigativity_ev	7.419
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	7.274856066613799
OPENEYE_Name	[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propyl-ammonium
SMILES	c12c(sc(n1)N)CC(CC2)[NH2+]CCC
Canonical_SMILES	CCC[NH2+][C@H]1CCc2c(C1)sc(n2)N
InChI	1/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+1/fC10H18N3S/h12H,11H2/q+1
InChI_3D	1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,9,6,4,10,5,7,1,2,3,12,13,11,14/F:m/rA:32cCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5s6;;s8;s9;s1d3;s3;s7s10;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.9379,.3035,0;-2.9534,.479,0;-1.9689,.6546,0;2.6938,-.3125,0;4.2858,.5024,0;-.9845,.8302,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.8501,-.1888,0;-4.0256,.7957,0;-4.4301,.2157,0;-3.0412,.9713,0;-2.8656,-.0132,0;-2.0567,1.1469,0;-1.8811,.1624,0;4.5358,.9354,0;4.5358,.0694,0;-.8967,.338,0;-1.0723,1.3224,0;
Duplicates	DB00413_p7;DB15130_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p7.sdf