CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108832_s0_p7 (9460)

Formula C₁₃H₂₂NO₄

MW 256.32

InChIKey PJTAFNOVPRPVLR-CDXGQTGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP -0.404

PSA 86.53

MR 70.341

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.02854

PM7_Total_Energy_ev -3254.69138

PM7_Electronic_Energy_ev -22857.40462

PM7_Dipole_Debye 8.16447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.788

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 283.16

PM7_COSMO_Volue_cubic_ang 327.84

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.788

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -7.663

PM7_Electronigativity_ev 7.663

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 7.117765939393939

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]-isopropyl-ammonium

SMILES c1cc(c(cc1OCC(C[NH2+]C(C)C)O)CO)O

Canonical_SMILES OCc1cc(OC[C@@H](C[NH2+]C(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/p+1/fC13H22NO4/h14H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,10,9,11,12,4,13,5,6,14,16,17,15,18/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.8301,-2.634,0;3.8301,-4.366,0;1.735,2.0001,0;2.5981,-2.5,0;.866,-1.5,0;4.3301,-3.5,0;1.7321,-2,0;3.4641,-3,0;0,3.0104,0;2.6025,2.4976,0;2.2321,-1.134,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;4.3971,-2.384,0;5.2631,-2.884,0;5.0801,-2.201,0;4.2631,-4.616,0;3.3971,-4.116,0;3.5801,-4.799,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3481,-2.933,0;2.8481,-2.067,0;.616,-1.933,0;1.116,-1.067,0;4.7631,-3.75,0;1.4821,-2.433,0;3.2141,-3.433,0;-.433,3.2604,0;2.604,2.9976,0;2.7321,-1.134,0;3.7141,-2.567,0;

Duplicates CHEMBL108832_s0_p7;CHEMBL1201963_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p7.sdf

Formula	C₁₃H₂₂NO₄
MW	256.32
InChIKey	PJTAFNOVPRPVLR-CDXGQTGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	-0.404
PSA	86.53
MR	70.341
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.02854
PM7_Total_Energy_ev	-3254.69138
PM7_Electronic_Energy_ev	-22857.40462
PM7_Dipole_Debye	8.16447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.788
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	283.16
PM7_COSMO_Volue_cubic_ang	327.84
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.788
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-7.663
PM7_Electronigativity_ev	7.663
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	7.117765939393939
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]-isopropyl-ammonium
SMILES	c1cc(c(cc1OCC(C[NH2+]C(C)C)O)CO)O
Canonical_SMILES	OCc1cc(OC[C@@H](C[NH2+]C(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/p+1/fC13H22NO4/h14H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,10,9,11,12,4,13,5,6,14,16,17,15,18/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.8301,-2.634,0;3.8301,-4.366,0;1.735,2.0001,0;2.5981,-2.5,0;.866,-1.5,0;4.3301,-3.5,0;1.7321,-2,0;3.4641,-3,0;0,3.0104,0;2.6025,2.4976,0;2.2321,-1.134,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;4.3971,-2.384,0;5.2631,-2.884,0;5.0801,-2.201,0;4.2631,-4.616,0;3.3971,-4.116,0;3.5801,-4.799,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3481,-2.933,0;2.8481,-2.067,0;.616,-1.933,0;1.116,-1.067,0;4.7631,-3.75,0;1.4821,-2.433,0;3.2141,-3.433,0;-.433,3.2604,0;2.604,2.9976,0;2.7321,-1.134,0;3.7141,-2.567,0;
Duplicates	CHEMBL108832_s0_p7;CHEMBL1201963_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108832_s0_p7.sdf