CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13858_p0 (11665)

Formula C₁₅H₂₃N₃OS

MW 293.43

InChIKey WGMYEOIMVYADRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.0829

PSA 56.84

MR 87.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.84277

PM7_Total_Energy_ev -3182.77834

PM7_Electronic_Energy_ev -22710.87548

PM7_Dipole_Debye 2.87224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 339.76

PM7_COSMO_Volue_cubic_ang 365.07

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 2.459712079221306

OPENEYE_Name 6-[2-(diethylamino)ethoxy]-~{N},~{N}-dimethyl-1,3-benzothiazol-2-amine

SMILES c1cc(cc2c1nc(s2)N(C)C)OCCN(CC)CC

Canonical_SMILES CCN(CCOc1ccc2c(c1)sc(n2)N(C)C)CC

InChI 1/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3

InChI_3D 1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,12,13,2,1,14,15,3,5,4,6,7,16,17,18,19,20/E:(1,2)(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s8;s9;;s14;s4d7;s7s10s11;s12s13s14;s5s15;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-5.1961,.9905,0;-3.4552,-2.0044,0;4.7857,1.3684,0;4.7859,-.3636,0;-4.3286,.493,0;-3.4582,-1.0044,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;4.2858,.5024,0;-3.4611,-.0044,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-5.4448,.5567,0;-4.9474,1.4242,0;-5.6299,1.2392,0;-3.9552,-2.0059,0;-2.9552,-2.0029,0;-3.4537,-2.5044,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-4.5774,.0593,0;-4.0799,.9268,0;-2.9582,-1.0029,0;-3.9582,-1.0059,0;-2.3453,.0659,0;-2.8479,.9304,0;-1.9833,1.433,0;-1.4808,.5684,0;

Duplicates DB13858_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p0.sdf

Formula	C₁₅H₂₃N₃OS
MW	293.43
InChIKey	WGMYEOIMVYADRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.0829
PSA	56.84
MR	87.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.84277
PM7_Total_Energy_ev	-3182.77834
PM7_Electronic_Energy_ev	-22710.87548
PM7_Dipole_Debye	2.87224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	339.76
PM7_COSMO_Volue_cubic_ang	365.07
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	2.459712079221306
OPENEYE_Name	6-[2-(diethylamino)ethoxy]-~{N},~{N}-dimethyl-1,3-benzothiazol-2-amine
SMILES	c1cc(cc2c1nc(s2)N(C)C)OCCN(CC)CC
Canonical_SMILES	CCN(CCOc1ccc2c(c1)sc(n2)N(C)C)CC
InChI	1/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3
InChI_3D	1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,12,13,2,1,14,15,3,5,4,6,7,16,17,18,19,20/E:(1,2)(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s8;s9;;s14;s4d7;s7s10s11;s12s13s14;s5s15;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-5.1961,.9905,0;-3.4552,-2.0044,0;4.7857,1.3684,0;4.7859,-.3636,0;-4.3286,.493,0;-3.4582,-1.0044,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;4.2858,.5024,0;-3.4611,-.0044,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-5.4448,.5567,0;-4.9474,1.4242,0;-5.6299,1.2392,0;-3.9552,-2.0059,0;-2.9552,-2.0029,0;-3.4537,-2.5044,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-4.5774,.0593,0;-4.0799,.9268,0;-2.9582,-1.0029,0;-3.9582,-1.0059,0;-2.3453,.0659,0;-2.8479,.9304,0;-1.9833,1.433,0;-1.4808,.5684,0;
Duplicates	DB13858_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p0.sdf