CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08114 (7663)

Formula C₁₀H₁₀N₂S

MW 190.26

InChIKey FJIMLXBJUVLMMN-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.8973

PSA 67.15

MR 55.9714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.63347

PM7_Total_Energy_ev -1911.80224

PM7_Electronic_Energy_ev -10669.51886

PM7_Dipole_Debye 2.36295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 217.86

PM7_COSMO_Volue_cubic_ang 227.93

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.711995941146626

OPENEYE_Name 5-benzylthiazol-2-amine

SMILES c1ccc(cc1)Cc2cnc(s2)N

Canonical_SMILES Nc1ncc(s1)Cc1ccccc1

InChI 1/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,8,9,12,11,13/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNSHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7s8;s6d9;s9;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;/rC:-4.1211,2.1897,0;-3.3801,2.8613,0;-3.9156,1.211,0;-2.424,2.551,0;-2.9595,.9008,0;;-2.2089,1.5692,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-4.5967,2.344,0;-3.485,3.3502,0;-4.2876,.8768,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.2944,-.4041,0;-1.1034,1.7361,0;-1.412,.785,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB08114

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08114.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08114.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08114.sdf

Formula	C₁₀H₁₀N₂S
MW	190.26
InChIKey	FJIMLXBJUVLMMN-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.8973
PSA	67.15
MR	55.9714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.63347
PM7_Total_Energy_ev	-1911.80224
PM7_Electronic_Energy_ev	-10669.51886
PM7_Dipole_Debye	2.36295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	217.86
PM7_COSMO_Volue_cubic_ang	227.93
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.711995941146626
OPENEYE_Name	5-benzylthiazol-2-amine
SMILES	c1ccc(cc1)Cc2cnc(s2)N
Canonical_SMILES	Nc1ncc(s1)Cc1ccccc1
InChI	1/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,8,9,12,11,13/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNSHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7s8;s6d9;s9;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;/rC:-4.1211,2.1897,0;-3.3801,2.8613,0;-3.9156,1.211,0;-2.424,2.551,0;-2.9595,.9008,0;;-2.2089,1.5692,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-4.5967,2.344,0;-3.485,3.3502,0;-4.2876,.8768,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.2944,-.4041,0;-1.1034,1.7361,0;-1.412,.785,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB08114
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08114.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08114.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08114.sdf