CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101023_s0_p7 (1085)

Formula C₁₈H₂₅BrNO₄

MW 399.3

InChIKey ZOZWUVWBBRZFQH-DNFPNVCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.4627

PSA 60.2

MR 98.9455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.8147

PM7_Total_Energy_ev -4131.42667

PM7_Electronic_Energy_ev -34297.11344

PM7_Dipole_Debye 19.23563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.8

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 353.37

PM7_COSMO_Volue_cubic_ang 434.84

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 11.8

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -7.854

PM7_Electronigativity_ev 7.854

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 7.8161829700963

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-(4-bromophenyl)-2-hydroxy-4-methoxy-butanoate

SMILES c1cc(ccc1C(C(=O)OC2C[NH+]3CCC2CC3)(CCOC)O)Br

Canonical_SMILES COCC[C@](c1ccc(cc1)Br)(C(=O)O[C@H]1C[N@@H+]2CC[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/p+1/fC18H25BrNO4/h20H/q+1

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/p+1/t16-,18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.7521,2.6473,0;

Duplicates CHEMBL101023_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p7.sdf

Formula	C₁₈H₂₅BrNO₄
MW	399.3
InChIKey	ZOZWUVWBBRZFQH-DNFPNVCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.4627
PSA	60.2
MR	98.9455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.8147
PM7_Total_Energy_ev	-4131.42667
PM7_Electronic_Energy_ev	-34297.11344
PM7_Dipole_Debye	19.23563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.8
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	353.37
PM7_COSMO_Volue_cubic_ang	434.84
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	11.8
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-7.854
PM7_Electronigativity_ev	7.854
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	7.8161829700963
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-(4-bromophenyl)-2-hydroxy-4-methoxy-butanoate
SMILES	c1cc(ccc1C(C(=O)OC2C[NH+]3CCC2CC3)(CCOC)O)Br
Canonical_SMILES	COCC[C@](c1ccc(cc1)Br)(C(=O)O[C@H]1C[N@@H+]2CC[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/p+1/fC18H25BrNO4/h20H/q+1
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/p+1/t16-,18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.7521,2.6473,0;
Duplicates	CHEMBL101023_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101023_s0_p7.sdf