CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2549_s0_p0 (662)

Formula C₁₃H₂₁NO₃

MW 239.31

InChIKey NDAUXUAQIAJITI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.6969

PSA 72.72

MR 67.5953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.32589

PM7_Total_Energy_ev -2952.59991

PM7_Electronic_Energy_ev -19547.36481

PM7_Dipole_Debye 2.30599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 287.75

PM7_COSMO_Volue_cubic_ang 311.23

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.21371362339515

OPENEYE_Name 4-[(1~{S})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol

SMILES c1cc(c(cc1C(CNC(C)(C)C)O)CO)O

Canonical_SMILES OCc1cc(ccc1O)[C@@H](CNC(C)(C)C)O

InChI 1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

InChI_3D 1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,11,10,4,5,6,12,13,14,16,15,17/E:(1,2,3)/rA:38cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s5;;s4s11;s7s8s9;s11s13;s6;s10;s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;1.634,-3.116,0;1.735,2.0001,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2,-1.75,0;0,3.0104,0;2.6025,2.4976,0;0,-2.75,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.616,-2.549,0;3.116,-1.683,0;3.799,-1.866,0;1.384,-2.683,0;1.884,-3.549,0;1.201,-3.366,0;1.4863,2.4339,0;1.9837,1.5664,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.25,-1.317,0;-.433,3.2604,0;2.604,2.9976,0;-.433,-3,0;

Duplicates ChEBI2549_s0_p0;ChEBI2550_m1_s0_p0;ChEBI2550_m3_s0_p0;ChEBI8746_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p0.sdf

Formula	C₁₃H₂₁NO₃
MW	239.31
InChIKey	NDAUXUAQIAJITI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.6969
PSA	72.72
MR	67.5953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.32589
PM7_Total_Energy_ev	-2952.59991
PM7_Electronic_Energy_ev	-19547.36481
PM7_Dipole_Debye	2.30599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	287.75
PM7_COSMO_Volue_cubic_ang	311.23
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.21371362339515
OPENEYE_Name	4-[(1~{S})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol
SMILES	c1cc(c(cc1C(CNC(C)(C)C)O)CO)O
Canonical_SMILES	OCc1cc(ccc1O)[C@@H](CNC(C)(C)C)O
InChI	1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChI_3D	1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,11,10,4,5,6,12,13,14,16,15,17/E:(1,2,3)/rA:38cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s5;;s4s11;s7s8s9;s11s13;s6;s10;s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;1.634,-3.116,0;1.735,2.0001,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2,-1.75,0;0,3.0104,0;2.6025,2.4976,0;0,-2.75,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.616,-2.549,0;3.116,-1.683,0;3.799,-1.866,0;1.384,-2.683,0;1.884,-3.549,0;1.201,-3.366,0;1.4863,2.4339,0;1.9837,1.5664,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.25,-1.317,0;-.433,3.2604,0;2.604,2.9976,0;-.433,-3,0;
Duplicates	ChEBI2549_s0_p0;ChEBI2550_m1_s0_p0;ChEBI2550_m3_s0_p0;ChEBI8746_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p0.sdf