CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188686_p0 (2530675)

Formula C₁₄H₂₉NO₃

MW 259.39

InChIKey QUUYIUNMVCBKPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.512

PSA 72.72

MR 77.5381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.89665

PM7_Total_Energy_ev -3183.95276

PM7_Electronic_Energy_ev -22476.49872

PM7_Dipole_Debye 2.60795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev 2.017

PM7_COSMO_Area_square_ang 329.44

PM7_COSMO_Volue_cubic_ang 356.62

PM7_Electron_Affinity_ev -2.017

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 11.697

PM7_Global_Hardness_ev 5.8485

PM7_Global_Softness_ev 0.170984012994785

PM7_Chemical_Potential_ev -3.8315

PM7_Electronigativity_ev 3.8315

PM7_Back_Donation_Energy_ev -1.462125

PM7_Electrophilicity_ev 1.2550561896212704

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-nonyl-pyrrolidine-3,4-diol

SMILES C1C(C(C(N1)(CCCCCCCCC)CO)O)O

Canonical_SMILES CCCCCCCCC[C@]1(CO)NC[C@H]([C@@H]1O)O

InChI 1/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(11-16)13(18)12(17)10-15-14/h12-13,15-18H,2-11H2,1H3

InChI_3D 1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(11-16)13(18)12(17)10-15-14/h12-13,15-18H,2-11H2,1H3/t12-,13+,14-/m1/s1

AuxInfo 1/0/N:5,8,10,12,14,13,11,9,6,1,7,2,3,4,15,18,16,17/rA:47cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s4;s5;s6;s8;s9;s10;s11;s12s13;s1s4;s2;s3;s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.8216,8.7412,0;1.8142,1.8173,0;2.9108,.2372,0;5.3207,7.8757,0;2.3151,2.6828,0;4.8198,7.0102,0;2.8161,3.5483,0;4.3188,6.1448,0;3.317,4.4138,0;3.8179,5.2793,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;6.2543,8.4908,0;5.3888,8.9917,0;6.0721,9.174,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;5.7534,7.6253,0;4.8879,8.1262,0;1.8824,2.9332,0;2.7479,2.4323,0;5.2525,6.7598,0;4.387,7.2607,0;2.3833,3.7987,0;3.2488,3.2978,0;4.7516,5.8943,0;3.8861,6.3952,0;2.8842,4.6642,0;3.7497,4.1633,0;4.2507,5.0288,0;3.3852,5.5297,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;

Duplicates CHEMBL5188686_p0;CHEMBL5192700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188686_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188686_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188686_p0.sdf

Formula	C₁₄H₂₉NO₃
MW	259.39
InChIKey	QUUYIUNMVCBKPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.512
PSA	72.72
MR	77.5381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.89665
PM7_Total_Energy_ev	-3183.95276
PM7_Electronic_Energy_ev	-22476.49872
PM7_Dipole_Debye	2.60795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	2.017
PM7_COSMO_Area_square_ang	329.44
PM7_COSMO_Volue_cubic_ang	356.62
PM7_Electron_Affinity_ev	-2.017
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	11.697
PM7_Global_Hardness_ev	5.8485
PM7_Global_Softness_ev	0.170984012994785
PM7_Chemical_Potential_ev	-3.8315
PM7_Electronigativity_ev	3.8315
PM7_Back_Donation_Energy_ev	-1.462125
PM7_Electrophilicity_ev	1.2550561896212704
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-nonyl-pyrrolidine-3,4-diol
SMILES	C1C(C(C(N1)(CCCCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCCCC[C@]1(CO)NC[C@H]([C@@H]1O)O
InChI	1/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(11-16)13(18)12(17)10-15-14/h12-13,15-18H,2-11H2,1H3
InChI_3D	1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(11-16)13(18)12(17)10-15-14/h12-13,15-18H,2-11H2,1H3/t12-,13+,14-/m1/s1
AuxInfo	1/0/N:5,8,10,12,14,13,11,9,6,1,7,2,3,4,15,18,16,17/rA:47cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s4;s5;s6;s8;s9;s10;s11;s12s13;s1s4;s2;s3;s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.8216,8.7412,0;1.8142,1.8173,0;2.9108,.2372,0;5.3207,7.8757,0;2.3151,2.6828,0;4.8198,7.0102,0;2.8161,3.5483,0;4.3188,6.1448,0;3.317,4.4138,0;3.8179,5.2793,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;6.2543,8.4908,0;5.3888,8.9917,0;6.0721,9.174,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;5.7534,7.6253,0;4.8879,8.1262,0;1.8824,2.9332,0;2.7479,2.4323,0;5.2525,6.7598,0;4.387,7.2607,0;2.3833,3.7987,0;3.2488,3.2978,0;4.7516,5.8943,0;3.8861,6.3952,0;2.8842,4.6642,0;3.7497,4.1633,0;4.2507,5.0288,0;3.3852,5.5297,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;
Duplicates	CHEMBL5188686_p0;CHEMBL5192700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188686_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188686_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188686_p0.sdf