CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104776_p0 (4969)

Formula C₁₆H₂₃NO₃

MW 277.36

InChIKey GTYMTYBCXVOBBB-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 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.2985

PSA 65.63

MR 80.1513

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.78699

PM7_Total_Energy_ev -3347.44324

PM7_Electronic_Energy_ev -24636.78738

PM7_Dipole_Debye 4.50243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 322.58

PM7_COSMO_Volue_cubic_ang 363.31

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.680087810166225

OPENEYE_Name (1~{R})-2-(~{tert}-butylamino)-1-[7-[(1~{S})-1-hydroxyethyl]benzofuran-2-yl]ethanol

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

Canonical_SMILES O[C@@H](c1cc2c(o1)c(ccc2)[C@@H](O)C)CNC(C)(C)C

InChI 1/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3

InChI_3D 1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/t10-,13+/m0/s1

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,13,14,5,6,15,8,7,16,17,19,20,18/E:(2,3,4)/rA:43cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;;s6s9;s8s13;s10s11s12;s13s16;s7s8;s14;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s19;s20;/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;5.2858,.5024,0;.868,2.5138,0;4.2858,.5024,0;6.7859,-.3635,0;6.2858,.5025,0;2.6938,1.3169,0;-.132,2.5138,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,2.0138,0;2.368,2.5138,0;1.868,3.0138,0;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;5.2858,.0024,0;5.2858,1.0024,0;.868,3.0138,0;4.2858,1.0024,0;6.5358,.9355,0;-.382,2.9468,0;3.8529,-.7477,0;

Duplicates CHEMBL104776_p0;CHEMBL105179_p0;CHEMBL105180_p0;CHEMBL319434_p0;CHEMBL1183450_s0_p0;CHEMBL2114951_m2_s0_p0;CHEMBL2115406_m2_s0_p0;CHEMBL2219806_s0_p0;CHEMBL2219899_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p0.sdf

Formula	C₁₆H₂₃NO₃
MW	277.36
InChIKey	GTYMTYBCXVOBBB-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	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.2985
PSA	65.63
MR	80.1513
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.78699
PM7_Total_Energy_ev	-3347.44324
PM7_Electronic_Energy_ev	-24636.78738
PM7_Dipole_Debye	4.50243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	322.58
PM7_COSMO_Volue_cubic_ang	363.31
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.680087810166225
OPENEYE_Name	(1~{R})-2-(~{tert}-butylamino)-1-[7-[(1~{S})-1-hydroxyethyl]benzofuran-2-yl]ethanol
SMILES	c1cc2cc(oc2c(c1)C(C)O)C(CNC(C)(C)C)O
Canonical_SMILES	O[C@@H](c1cc2c(o1)c(ccc2)[C@@H](O)C)CNC(C)(C)C
InChI	1/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3
InChI_3D	1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/t10-,13+/m0/s1
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,13,14,5,6,15,8,7,16,17,19,20,18/E:(2,3,4)/rA:43cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;;s6s9;s8s13;s10s11s12;s13s16;s7s8;s14;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s19;s20;/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;5.2858,.5024,0;.868,2.5138,0;4.2858,.5024,0;6.7859,-.3635,0;6.2858,.5025,0;2.6938,1.3169,0;-.132,2.5138,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,2.0138,0;2.368,2.5138,0;1.868,3.0138,0;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;5.2858,.0024,0;5.2858,1.0024,0;.868,3.0138,0;4.2858,1.0024,0;6.5358,.9355,0;-.382,2.9468,0;3.8529,-.7477,0;
Duplicates	CHEMBL104776_p0;CHEMBL105179_p0;CHEMBL105180_p0;CHEMBL319434_p0;CHEMBL1183450_s0_p0;CHEMBL2114951_m2_s0_p0;CHEMBL2115406_m2_s0_p0;CHEMBL2219806_s0_p0;CHEMBL2219899_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p0.sdf