CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13858_p7 (11666)

Formula C₁₅H₂₄N₃OS

MW 294.43

InChIKey WGMYEOIMVYADRJ-MKWVDSLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 1.6658

PSA 58.04

MR 88.5077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.72231

PM7_Total_Energy_ev -3189.90352

PM7_Electronic_Energy_ev -23061.26533

PM7_Dipole_Debye 20.36615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 341.37

PM7_COSMO_Volue_cubic_ang 367.58

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 6.057

PM7_Global_Hardness_ev 3.0285

PM7_Global_Softness_ev 0.3301964668978042

PM7_Chemical_Potential_ev -7.0015

PM7_Electronigativity_ev 7.0015

PM7_Back_Donation_Energy_ev -0.757125

PM7_Electrophilicity_ev 8.093280873369656

OPENEYE_Name 2-[[2-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]ethyl-diethyl-ammonium

SMILES c1cc(cc2c1nc(s2)N(C)C)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](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/p+1/fC15H24N3OS/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.456,-1.7335,0;-5.1902,-1.0095,0;4.7857,1.3684,0;4.7859,-.3636,0;-2.9586,-.869,0;-4.3257,-.507,0;-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;-2.8883,-1.9848,0;-2.0237,-1.4822,0;-2.2047,-2.1658,0;-5.4415,-.5773,0;-4.9389,-1.4418,0;-5.6225,-1.2608,0;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;-3.3908,-1.1203,0;-2.5263,-.6177,0;-4.0744,-.9393,0;-4.577,-.0747,0;-2.3453,.0659,0;-2.8479,.9304,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.7124,.4278,0;

Duplicates DB13858_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p7.sdf

Formula	C₁₅H₂₄N₃OS
MW	294.43
InChIKey	WGMYEOIMVYADRJ-MKWVDSLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	1.6658
PSA	58.04
MR	88.5077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.72231
PM7_Total_Energy_ev	-3189.90352
PM7_Electronic_Energy_ev	-23061.26533
PM7_Dipole_Debye	20.36615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	341.37
PM7_COSMO_Volue_cubic_ang	367.58
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	6.057
PM7_Global_Hardness_ev	3.0285
PM7_Global_Softness_ev	0.3301964668978042
PM7_Chemical_Potential_ev	-7.0015
PM7_Electronigativity_ev	7.0015
PM7_Back_Donation_Energy_ev	-0.757125
PM7_Electrophilicity_ev	8.093280873369656
OPENEYE_Name	2-[[2-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]ethyl-diethyl-ammonium
SMILES	c1cc(cc2c1nc(s2)N(C)C)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/p+1/fC15H24N3OS/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.456,-1.7335,0;-5.1902,-1.0095,0;4.7857,1.3684,0;4.7859,-.3636,0;-2.9586,-.869,0;-4.3257,-.507,0;-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;-2.8883,-1.9848,0;-2.0237,-1.4822,0;-2.2047,-2.1658,0;-5.4415,-.5773,0;-4.9389,-1.4418,0;-5.6225,-1.2608,0;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;-3.3908,-1.1203,0;-2.5263,-.6177,0;-4.0744,-.9393,0;-4.577,-.0747,0;-2.3453,.0659,0;-2.8479,.9304,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.7124,.4278,0;
Duplicates	DB13858_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13858_p7.sdf