CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00413_p0 (411)

Formula C₁₀H₁₇N₃S

MW 211.32

InChIKey FASDKYOPVNHBLU-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.5543

PSA 79.18

MR 61.1731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.59311

PM7_Total_Energy_ev -2193.29889

PM7_Electronic_Energy_ev -13812.32186

PM7_Dipole_Debye 1.94209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 250.25

PM7_COSMO_Volue_cubic_ang 261.37

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.4810486714358713

OPENEYE_Name (6~{S})-~{N}6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

SMILES c12c(sc(n1)N)CC(CC2)NCCC

Canonical_SMILES CCCN[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)/f/h11H2

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)/t7-/m0/s1

AuxInfo 1/1/N:8,9,6,4,10,5,7,1,2,3,12,13,11,14/F:m/rA:31cCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/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;/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;-3.6557,2.9929,0;-3.0114,2.2281,0;-2.3671,1.4633,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;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;-3.2733,3.315,0;-4.0381,2.6707,0;-3.9778,3.3752,0;-2.629,2.5502,0;-3.3938,1.9059,0;-1.9847,1.7854,0;-2.7495,1.1412,0;4.5358,.9354,0;4.5358,.0694,0;-1.8929,.2283,0;

Duplicates DB00413_p0;DB15130_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p0.sdf

Formula	C₁₀H₁₇N₃S
MW	211.32
InChIKey	FASDKYOPVNHBLU-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.5543
PSA	79.18
MR	61.1731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.59311
PM7_Total_Energy_ev	-2193.29889
PM7_Electronic_Energy_ev	-13812.32186
PM7_Dipole_Debye	1.94209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	250.25
PM7_COSMO_Volue_cubic_ang	261.37
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.4810486714358713
OPENEYE_Name	(6~{S})-~{N}6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILES	c12c(sc(n1)N)CC(CC2)NCCC
Canonical_SMILES	CCCN[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)/f/h11H2
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)/t7-/m0/s1
AuxInfo	1/1/N:8,9,6,4,10,5,7,1,2,3,12,13,11,14/F:m/rA:31cCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/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;/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;-3.6557,2.9929,0;-3.0114,2.2281,0;-2.3671,1.4633,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;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;-3.2733,3.315,0;-4.0381,2.6707,0;-3.9778,3.3752,0;-2.629,2.5502,0;-3.3938,1.9059,0;-1.9847,1.7854,0;-2.7495,1.1412,0;4.5358,.9354,0;4.5358,.0694,0;-1.8929,.2283,0;
Duplicates	DB00413_p0;DB15130_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00413_p0.sdf