CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105242_s0_p0 (5436)

Formula C₂₁H₃₀N₂O₃

MW 358.48

InChIKey NCDUQVNSVKLEEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.8733

PSA 53.01

MR 108.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.92069

PM7_Total_Energy_ev -4242.53464

PM7_Electronic_Energy_ev -38566.96838

PM7_Dipole_Debye 2.13202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 356.13

PM7_COSMO_Volue_cubic_ang 455.84

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.217815641025641

OPENEYE_Name [(3~{R})-quinuclidin-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-(1-piperidyl)propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CN4CCCCC4)O

Canonical_SMILES O=C([C@](c1ccccc1)(CN1CCCCC1)O)O[C@H]1CN2CC[C@H]1CC2

InChI 1/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2

InChI_3D 1S/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2/t19-,21+/m0/s1

AuxInfo 1/0/N:1,8,2,3,9,10,4,5,11,12,13,14,15,16,17,20,18,6,19,7,21,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s9;s10;s11;s12;;s11s12;s17s18;;s6s7s20;s15s16s17;s13s14s20;d7;s21;s7s19;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;/rC:7.5135,.3931,0;7.1733,-.5473,0;6.8737,1.1616,0;6.1832,-.7209,0;5.8836,.988,0;5.5333,.0459,0;2.8247,-.429,0;4.5022,-4.2065,0;3.5618,-3.8663,0;5.2708,-3.5667,0;;-1.9631,.0354,0;3.3882,-2.8762,0;5.0972,-2.5766,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.9823,-1.2413,0;3.8096,-.2563,0;-.7521,2.1473,0;4.155,-2.2263,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;8.006,.4794,0;7.4949,-.9302,0;7.0458,1.631,0;6.0131,-1.1911,0;5.5637,1.3723,0;4.8846,-4.5286,0;4.2522,-4.6395,0;3.4755,-4.3588,0;3.0618,-3.8663,0;5.7409,-3.3966,0;5.5195,-4.0004,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;2.9186,-3.0477,0;3.137,-2.4439,0;5.1864,-2.0846,0;5.5972,-2.578,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;4.4748,-1.155,0;3.4898,-1.3277,0;3.1673,.9001,0;

Duplicates CHEMBL105242_s0_p0;CHEMBL1202956_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p0.sdf

Formula	C₂₁H₃₀N₂O₃
MW	358.48
InChIKey	NCDUQVNSVKLEEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.8733
PSA	53.01
MR	108.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.92069
PM7_Total_Energy_ev	-4242.53464
PM7_Electronic_Energy_ev	-38566.96838
PM7_Dipole_Debye	2.13202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	356.13
PM7_COSMO_Volue_cubic_ang	455.84
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.217815641025641
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-(1-piperidyl)propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CN4CCCCC4)O
Canonical_SMILES	O=C([C@](c1ccccc1)(CN1CCCCC1)O)O[C@H]1CN2CC[C@H]1CC2
InChI	1/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2
InChI_3D	1S/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2/t19-,21+/m0/s1
AuxInfo	1/0/N:1,8,2,3,9,10,4,5,11,12,13,14,15,16,17,20,18,6,19,7,21,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s9;s10;s11;s12;;s11s12;s17s18;;s6s7s20;s15s16s17;s13s14s20;d7;s21;s7s19;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;/rC:7.5135,.3931,0;7.1733,-.5473,0;6.8737,1.1616,0;6.1832,-.7209,0;5.8836,.988,0;5.5333,.0459,0;2.8247,-.429,0;4.5022,-4.2065,0;3.5618,-3.8663,0;5.2708,-3.5667,0;;-1.9631,.0354,0;3.3882,-2.8762,0;5.0972,-2.5766,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.9823,-1.2413,0;3.8096,-.2563,0;-.7521,2.1473,0;4.155,-2.2263,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;8.006,.4794,0;7.4949,-.9302,0;7.0458,1.631,0;6.0131,-1.1911,0;5.5637,1.3723,0;4.8846,-4.5286,0;4.2522,-4.6395,0;3.4755,-4.3588,0;3.0618,-3.8663,0;5.7409,-3.3966,0;5.5195,-4.0004,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;2.9186,-3.0477,0;3.137,-2.4439,0;5.1864,-2.0846,0;5.5972,-2.578,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;4.4748,-1.155,0;3.4898,-1.3277,0;3.1673,.9001,0;
Duplicates	CHEMBL105242_s0_p0;CHEMBL1202956_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p0.sdf