CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06726_s0_p0 (6053)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey SSEBTPPFLLCUMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.8076

PSA 45.4

MR 78.9895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.4208

PM7_Total_Energy_ev -3052.32969

PM7_Electronic_Energy_ev -22187.84807

PM7_Dipole_Debye 2.84688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 315

PM7_COSMO_Volue_cubic_ang 349.96

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.595435334598956

OPENEYE_Name (1~{R})-2-(~{tert}-butylamino)-1-(7-ethylbenzofuran-2-yl)ethanol

SMILES c1cc2cc(oc2c(c1)CC)C(CNC(C)(C)C)O

Canonical_SMILES CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O

InChI 1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

InChI_3D 1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,1,3,2,4,14,6,5,15,8,7,16,17,19,18/E:(2,3,4)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;s6s9;;s8s14;s10s11s12;s14s16;s7s8;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s19;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;7.2859,-1.2295,0;7.6518,.1365,0;5.9199,-.8636,0;.868,2.5138,0;5.2858,.5024,0;4.2858,.5024,0;6.7859,-.3635,0;6.2858,.5025,0;2.6938,1.3169,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;6.8529,-1.4795,0;7.7189,-.9795,0;7.5359,-1.6625,0;7.9019,-.2965,0;7.4018,.5695,0;8.0848,.3866,0;5.6698,-.4306,0;6.1699,-1.2966,0;5.4869,-1.1136,0;.868,3.0138,0;.368,2.5138,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,1.0024,0;6.5358,.9355,0;3.8529,-.7477,0;

Duplicates DB06726_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	SSEBTPPFLLCUMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.8076
PSA	45.4
MR	78.9895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.4208
PM7_Total_Energy_ev	-3052.32969
PM7_Electronic_Energy_ev	-22187.84807
PM7_Dipole_Debye	2.84688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	315
PM7_COSMO_Volue_cubic_ang	349.96
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.595435334598956
OPENEYE_Name	(1~{R})-2-(~{tert}-butylamino)-1-(7-ethylbenzofuran-2-yl)ethanol
SMILES	c1cc2cc(oc2c(c1)CC)C(CNC(C)(C)C)O
Canonical_SMILES	CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O
InChI	1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
InChI_3D	1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,1,3,2,4,14,6,5,15,8,7,16,17,19,18/E:(2,3,4)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;s6s9;;s8s14;s10s11s12;s14s16;s7s8;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s19;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;7.2859,-1.2295,0;7.6518,.1365,0;5.9199,-.8636,0;.868,2.5138,0;5.2858,.5024,0;4.2858,.5024,0;6.7859,-.3635,0;6.2858,.5025,0;2.6938,1.3169,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;6.8529,-1.4795,0;7.7189,-.9795,0;7.5359,-1.6625,0;7.9019,-.2965,0;7.4018,.5695,0;8.0848,.3866,0;5.6698,-.4306,0;6.1699,-1.2966,0;5.4869,-1.1136,0;.868,3.0138,0;.368,2.5138,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,1.0024,0;6.5358,.9355,0;3.8529,-.7477,0;
Duplicates	DB06726_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p0.sdf