CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101023_s0_p0 (1084)

Formula C₁₈H₂₄BrNO₄

MW 398.3

InChIKey ZOZWUVWBBRZFQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

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 2.43

logP 2.2485

PSA 59

MR 97.9828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.75307

PM7_Total_Energy_ev -4124.51041

PM7_Electronic_Energy_ev -33766.70112

PM7_Dipole_Debye 2.57309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 353.74

PM7_COSMO_Volue_cubic_ang 431.04

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.706177109535788

OPENEYE_Name [(3~{R})-quinuclidin-3-yl] (2~{S})-2-(4-bromophenyl)-2-hydroxy-4-methoxy-butanoate

SMILES c1cc(ccc1C(C(=O)OC2CN3CCC2CC3)(CCOC)O)Br

Canonical_SMILES COCC[C@](c1ccc(cc1)Br)(C(=O)O[C@H]1CN2CC[C@H]1CC2)O

InChI 1/C18H24BrNO4/c1-23-11-8-18(22,14-2-4-15(19)5-3-14)17(21)24-16-12-20-9-6-13(16)7-10-20/h2-5,13,16,22H,6-12H2,1H3

InChI_3D 1S/C18H24BrNO4/c1-23-11-8-18(22,14-2-4-15(19)5-3-14)17(21)24-16-12-20-9-6-13(16)7-10-20/h2-5,13,16,22H,6-12H2,1H3/t16-,18-/m0/s1

AuxInfo 1/0/N:15,1,2,3,4,8,9,16,10,11,17,12,13,5,6,14,7,18,24,19,20,21,23,22/E:(2,3)(4,5)(6,7)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;;s8s9;s12s13;;;s16;s5s7s16;s10s11s12;d7;s18;s7s14;s15s17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:5.8735,.9863,0;6.1732,-.7227,0;6.8636,1.1598,0;7.1633,-.5491,0;5.5333,.0459,0;7.5135,.3931,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.1188,3.6836,0;3.6369,.7286,0;3.4642,1.7136,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;3.9823,-1.2413,0;2.1826,.3376,0;3.2915,2.6986,0;8.4985,.5658,0;5.552,1.3691,0;6.001,-1.1921,0;7.0337,1.63,0;7.4832,-.9334,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.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;2.6264,3.5972,0;3.6113,3.7699,0;3.0325,4.176,0;4.1294,.815,0;3.1444,.6423,0;2.9717,1.6273,0;3.9567,1.7999,0;3.599,-1.5623,0;

Duplicates CHEMBL101023_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p0.sdf

Formula	C₁₈H₂₄BrNO₄
MW	398.3
InChIKey	ZOZWUVWBBRZFQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
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	2.43
logP	2.2485
PSA	59
MR	97.9828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.75307
PM7_Total_Energy_ev	-4124.51041
PM7_Electronic_Energy_ev	-33766.70112
PM7_Dipole_Debye	2.57309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	353.74
PM7_COSMO_Volue_cubic_ang	431.04
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.706177109535788
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (2~{S})-2-(4-bromophenyl)-2-hydroxy-4-methoxy-butanoate
SMILES	c1cc(ccc1C(C(=O)OC2CN3CCC2CC3)(CCOC)O)Br
Canonical_SMILES	COCC[C@](c1ccc(cc1)Br)(C(=O)O[C@H]1CN2CC[C@H]1CC2)O
InChI	1/C18H24BrNO4/c1-23-11-8-18(22,14-2-4-15(19)5-3-14)17(21)24-16-12-20-9-6-13(16)7-10-20/h2-5,13,16,22H,6-12H2,1H3
InChI_3D	1S/C18H24BrNO4/c1-23-11-8-18(22,14-2-4-15(19)5-3-14)17(21)24-16-12-20-9-6-13(16)7-10-20/h2-5,13,16,22H,6-12H2,1H3/t16-,18-/m0/s1
AuxInfo	1/0/N:15,1,2,3,4,8,9,16,10,11,17,12,13,5,6,14,7,18,24,19,20,21,23,22/E:(2,3)(4,5)(6,7)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;;s8s9;s12s13;;;s16;s5s7s16;s10s11s12;d7;s18;s7s14;s15s17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:5.8735,.9863,0;6.1732,-.7227,0;6.8636,1.1598,0;7.1633,-.5491,0;5.5333,.0459,0;7.5135,.3931,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.1188,3.6836,0;3.6369,.7286,0;3.4642,1.7136,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;3.9823,-1.2413,0;2.1826,.3376,0;3.2915,2.6986,0;8.4985,.5658,0;5.552,1.3691,0;6.001,-1.1921,0;7.0337,1.63,0;7.4832,-.9334,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.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;2.6264,3.5972,0;3.6113,3.7699,0;3.0325,4.176,0;4.1294,.815,0;3.1444,.6423,0;2.9717,1.6273,0;3.9567,1.7999,0;3.599,-1.5623,0;
Duplicates	CHEMBL101023_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p0.sdf