CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02462_p7 (2733)

Formula C₁₄H₁₈NO₂S

MW 264.36

InChIKey DIOZFKOOIBATNZ-MVLUIPHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 1.1749

PSA 58.98

MR 77.9687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.95355

PM7_Total_Energy_ev -2908.74542

PM7_Electronic_Energy_ev -19133.87504

PM7_Dipole_Debye 26.77189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.828

PM7_LUMO_Energy_ev -4.386

PM7_COSMO_Area_square_ang 302.31

PM7_COSMO_Volue_cubic_ang 323.73

PM7_Electron_Affinity_ev 4.386

PM7_Ionization_Energy_ev 10.828

PM7_Energy_Gap_ev 6.442

PM7_Global_Hardness_ev 3.221

PM7_Global_Softness_ev 0.3104625892579944

PM7_Chemical_Potential_ev -7.607

PM7_Electronigativity_ev 7.607

PM7_Back_Donation_Energy_ev -0.80525

PM7_Electrophilicity_ev 8.982683793852841

OPENEYE_Name dimethyl-[3-(2-oxothiochromen-4-yl)oxypropyl]ammonium

SMILES c1ccc2c(c1)c(cc(=O)s2)OCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCOc1cc(=O)sc2c1cccc2)C

InChI 1/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3/p+1/fC14H18NO2S/h15H/q+1

InChI_3D 1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3/p+1

AuxInfo 1/1/N:10,11,1,2,12,3,4,13,14,7,5,8,6,9,15,16,17,18/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;;;s12;s12;s10s11s13;d9;s8s14;s6s9;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;6.5608,-2.6481,0;6.9231,-4.0151,0;4.3291,-2.508,0;5.1938,-3.0103,0;3.4645,-2.0056,0;6.0584,-3.5127,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;6.1285,-2.3969,0;6.9931,-2.8993,0;6.812,-2.2157,0;7.1743,-3.5828,0;6.6719,-4.4474,0;7.3554,-4.2663,0;4.078,-2.9403,0;4.5803,-2.0756,0;5.445,-2.578,0;4.9426,-3.4427,0;3.2133,-2.4379,0;3.7157,-1.5733,0;5.8072,-3.945,0;

Duplicates DB02462_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p7.sdf

Formula	C₁₄H₁₈NO₂S
MW	264.36
InChIKey	DIOZFKOOIBATNZ-MVLUIPHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	1.1749
PSA	58.98
MR	77.9687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.95355
PM7_Total_Energy_ev	-2908.74542
PM7_Electronic_Energy_ev	-19133.87504
PM7_Dipole_Debye	26.77189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.828
PM7_LUMO_Energy_ev	-4.386
PM7_COSMO_Area_square_ang	302.31
PM7_COSMO_Volue_cubic_ang	323.73
PM7_Electron_Affinity_ev	4.386
PM7_Ionization_Energy_ev	10.828
PM7_Energy_Gap_ev	6.442
PM7_Global_Hardness_ev	3.221
PM7_Global_Softness_ev	0.3104625892579944
PM7_Chemical_Potential_ev	-7.607
PM7_Electronigativity_ev	7.607
PM7_Back_Donation_Energy_ev	-0.80525
PM7_Electrophilicity_ev	8.982683793852841
OPENEYE_Name	dimethyl-[3-(2-oxothiochromen-4-yl)oxypropyl]ammonium
SMILES	c1ccc2c(c1)c(cc(=O)s2)OCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCOc1cc(=O)sc2c1cccc2)C
InChI	1/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3/p+1/fC14H18NO2S/h15H/q+1
InChI_3D	1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3/p+1
AuxInfo	1/1/N:10,11,1,2,12,3,4,13,14,7,5,8,6,9,15,16,17,18/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;;;s12;s12;s10s11s13;d9;s8s14;s6s9;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;6.5608,-2.6481,0;6.9231,-4.0151,0;4.3291,-2.508,0;5.1938,-3.0103,0;3.4645,-2.0056,0;6.0584,-3.5127,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;6.1285,-2.3969,0;6.9931,-2.8993,0;6.812,-2.2157,0;7.1743,-3.5828,0;6.6719,-4.4474,0;7.3554,-4.2663,0;4.078,-2.9403,0;4.5803,-2.0756,0;5.445,-2.578,0;4.9426,-3.4427,0;3.2133,-2.4379,0;3.7157,-1.5733,0;5.8072,-3.945,0;
Duplicates	DB02462_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p7.sdf