CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108832_s0_p0 (9459)

Formula C₁₃H₂₁NO₄

MW 255.31

InChIKey PJTAFNOVPRPVLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.0131

PSA 81.95

MR 69.0833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.18757

PM7_Total_Energy_ev -3247.16971

PM7_Electronic_Energy_ev -21557.88557

PM7_Dipole_Debye 3.0756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 299.19

PM7_COSMO_Volue_cubic_ang 326.82

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.049327198124267

OPENEYE_Name 4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]-2-(hydroxymethyl)phenol

SMILES c1cc(c(cc1OCC(CNC(C)C)O)CO)O

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

InChI 1/C13H21NO4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15/h3-5,9,11,14-17H,6-8H2,1-2H3

InChI_3D 1S/C13H21NO4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15/h3-5,9,11,14-17H,6-8H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,10,9,11,12,4,13,5,6,14,16,17,15,18/E:(1,2)/rA:39cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;;s7s8;s10s11;s10s12;s6;s9;s13;s5s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-5,0;-4.4641,-4,0;1.735,2.0001,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-4,0;-1.7321,-2,0;-3.4641,-3,0;0,3.0104,0;2.6025,2.4976,0;-1.2321,-2.866,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.9641,-5,0;-3.9641,-5,0;-3.4641,-5.5,0;-4.4641,-3.5,0;-4.4641,-4.5,0;-4.9641,-4,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-2.9641,-4,0;-1.9821,-1.567,0;-3.8971,-2.75,0;-.433,3.2604,0;2.604,2.9976,0;-.7321,-2.866,0;

Duplicates CHEMBL108832_s0_p0;CHEMBL1201963_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p0.sdf

Formula	C₁₃H₂₁NO₄
MW	255.31
InChIKey	PJTAFNOVPRPVLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.0131
PSA	81.95
MR	69.0833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.18757
PM7_Total_Energy_ev	-3247.16971
PM7_Electronic_Energy_ev	-21557.88557
PM7_Dipole_Debye	3.0756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	299.19
PM7_COSMO_Volue_cubic_ang	326.82
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.049327198124267
OPENEYE_Name	4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]-2-(hydroxymethyl)phenol
SMILES	c1cc(c(cc1OCC(CNC(C)C)O)CO)O
Canonical_SMILES	OCc1cc(OC[C@@H](CNC(C)C)O)ccc1O
InChI	1/C13H21NO4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15/h3-5,9,11,14-17H,6-8H2,1-2H3
InChI_3D	1S/C13H21NO4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15/h3-5,9,11,14-17H,6-8H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,10,9,11,12,4,13,5,6,14,16,17,15,18/E:(1,2)/rA:39cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;;s7s8;s10s11;s10s12;s6;s9;s13;s5s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-5,0;-4.4641,-4,0;1.735,2.0001,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-4,0;-1.7321,-2,0;-3.4641,-3,0;0,3.0104,0;2.6025,2.4976,0;-1.2321,-2.866,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.9641,-5,0;-3.9641,-5,0;-3.4641,-5.5,0;-4.4641,-3.5,0;-4.4641,-4.5,0;-4.9641,-4,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-2.9641,-4,0;-1.9821,-1.567,0;-3.8971,-2.75,0;-.433,3.2604,0;2.604,2.9976,0;-.7321,-2.866,0;
Duplicates	CHEMBL108832_s0_p0;CHEMBL1201963_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p0.sdf