CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02462_p0 (2732)

Formula C₁₄H₁₇NO₂S

MW 263.35

InChIKey DIOZFKOOIBATNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.592

PSA 57.78

MR 76.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.34227

PM7_Total_Energy_ev -2901.8949

PM7_Electronic_Energy_ev -18827.48813

PM7_Dipole_Debye 4.78589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 299.09

PM7_COSMO_Volue_cubic_ang 319.67

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.162521726826814

OPENEYE_Name 4-[3-(dimethylamino)propoxy]thiochromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)s2)OCCCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/N:10,11,1,2,12,3,4,13,14,7,5,8,6,9,15,16,17,18/E:(1,2)/rA:35nCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/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;/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;-.8746,-5.2437,0;-1.7365,-3.7413,0;.863,-3.2484,0;-.0044,-3.746,0;1.7304,-2.7508,0;-.8718,-4.2437,0;4.3446,1.5014,0;2.5978,-2.2532,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.3746,-5.245,0;-1.3746,-5.2423,0;-.8759,-5.7437,0;-1.9876,-4.1736,0;-1.4853,-3.309,0;-2.1688,-3.4901,0;.6142,-2.8147,0;1.1118,-3.6821,0;.2444,-4.1797,0;-.2532,-3.3123,0;1.9792,-3.1845,0;1.4816,-2.3171,0;

Duplicates DB02462_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p0.sdf

Formula	C₁₄H₁₇NO₂S
MW	263.35
InChIKey	DIOZFKOOIBATNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.592
PSA	57.78
MR	76.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.34227
PM7_Total_Energy_ev	-2901.8949
PM7_Electronic_Energy_ev	-18827.48813
PM7_Dipole_Debye	4.78589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	299.09
PM7_COSMO_Volue_cubic_ang	319.67
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.162521726826814
OPENEYE_Name	4-[3-(dimethylamino)propoxy]thiochromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)s2)OCCCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/N:10,11,1,2,12,3,4,13,14,7,5,8,6,9,15,16,17,18/E:(1,2)/rA:35nCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/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;/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;-.8746,-5.2437,0;-1.7365,-3.7413,0;.863,-3.2484,0;-.0044,-3.746,0;1.7304,-2.7508,0;-.8718,-4.2437,0;4.3446,1.5014,0;2.5978,-2.2532,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.3746,-5.245,0;-1.3746,-5.2423,0;-.8759,-5.7437,0;-1.9876,-4.1736,0;-1.4853,-3.309,0;-2.1688,-3.4901,0;.6142,-2.8147,0;1.1118,-3.6821,0;.2444,-4.1797,0;-.2532,-3.3123,0;1.9792,-3.1845,0;1.4816,-2.3171,0;
Duplicates	DB02462_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02462_p0.sdf