CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104280_s0_p7 (4433)

Formula C₂₀H₃₀N₂O₃

MW 346.47

InChIKey MQGIKBKSVZKOGG-QJTPERMUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 1.9116

PSA 55.41

MR 105.434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.47854

PM7_Total_Energy_ev -4105.11256

PM7_Electronic_Energy_ev -36591.2613

PM7_Dipole_Debye 6.91888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.169

PM7_LUMO_Energy_ev -5.888

PM7_COSMO_Area_square_ang 357.03

PM7_COSMO_Volue_cubic_ang 442.17

PM7_Electron_Affinity_ev 5.888

PM7_Ionization_Energy_ev 15.169

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -10.5285

PM7_Electronigativity_ev 10.5285

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 11.943681957763172

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

SMILES c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4CCCC4)O

Canonical_SMILES O=C([C@](c1ccccc1)(C[NH+]1CCCC1)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C20H28N2O3/c23-19(25-18-14-21-12-8-16(18)9-13-21)20(24,15-22-10-4-5-11-22)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15H2/p+2/fC20H30N2O3/h21-22H/q+2

InChI_3D 1S/C20H28N2O3/c23-19(25-18-14-21-12-8-16(18)9-13-21)20(24,15-22-10-4-5-11-22)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15H2/p+2/t18-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,8,9,4,5,10,11,12,13,14,15,16,19,17,6,18,7,20,21,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8;s9;s10;s11;;s10s11;s16s17;;s6s7s19;s14s15s16;s12s13s19;d7;s20;s7s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;s21;s22;/rC:4.459,-3.9602,0;3.5187,-3.62,0;5.2276,-3.3204,0;3.3451,-2.6299,0;5.054,-2.3303,0;4.1118,-1.9801,0;2.8247,-.429,0;7.0716,1.7431,0;7.8615,1.1275,0;;-1.9631,.0354,0;6.2447,1.1808,0;7.5223,.1851,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.7946,-.0837,0;3.8096,-.2563,0;-.7521,2.1473,0;6.5183,.2186,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;4.5454,-4.4527,0;3.1358,-3.9416,0;5.697,-3.4926,0;2.8749,-2.4599,0;5.4383,-2.0104,0;7.4181,2.1035,0;6.749,2.1252,0;8.3115,.9096,0;8.1256,1.5521,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;6.0092,1.6219,0;5.7811,.9936,0;7.4539,-.3102,0;8.0078,.0656,0;.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;4.881,-.5761,0;4.7083,.4088,0;3.1673,.9001,0;-.7521,2.6473,0;6.5533,-.2802,0;

Duplicates CHEMBL104280_s0_p7;CHEMBL1202959_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104280_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104280_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104280_s0_p7.sdf

Formula	C₂₀H₃₀N₂O₃
MW	346.47
InChIKey	MQGIKBKSVZKOGG-QJTPERMUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	1.9116
PSA	55.41
MR	105.434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.47854
PM7_Total_Energy_ev	-4105.11256
PM7_Electronic_Energy_ev	-36591.2613
PM7_Dipole_Debye	6.91888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.169
PM7_LUMO_Energy_ev	-5.888
PM7_COSMO_Area_square_ang	357.03
PM7_COSMO_Volue_cubic_ang	442.17
PM7_Electron_Affinity_ev	5.888
PM7_Ionization_Energy_ev	15.169
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-10.5285
PM7_Electronigativity_ev	10.5285
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	11.943681957763172
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-pyrrolidin-1-ium-1-yl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4CCCC4)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C[NH+]1CCCC1)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C20H28N2O3/c23-19(25-18-14-21-12-8-16(18)9-13-21)20(24,15-22-10-4-5-11-22)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15H2/p+2/fC20H30N2O3/h21-22H/q+2
InChI_3D	1S/C20H28N2O3/c23-19(25-18-14-21-12-8-16(18)9-13-21)20(24,15-22-10-4-5-11-22)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15H2/p+2/t18-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,8,9,4,5,10,11,12,13,14,15,16,19,17,6,18,7,20,21,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8;s9;s10;s11;;s10s11;s16s17;;s6s7s19;s14s15s16;s12s13s19;d7;s20;s7s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;s21;s22;/rC:4.459,-3.9602,0;3.5187,-3.62,0;5.2276,-3.3204,0;3.3451,-2.6299,0;5.054,-2.3303,0;4.1118,-1.9801,0;2.8247,-.429,0;7.0716,1.7431,0;7.8615,1.1275,0;;-1.9631,.0354,0;6.2447,1.1808,0;7.5223,.1851,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.7946,-.0837,0;3.8096,-.2563,0;-.7521,2.1473,0;6.5183,.2186,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;4.5454,-4.4527,0;3.1358,-3.9416,0;5.697,-3.4926,0;2.8749,-2.4599,0;5.4383,-2.0104,0;7.4181,2.1035,0;6.749,2.1252,0;8.3115,.9096,0;8.1256,1.5521,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;6.0092,1.6219,0;5.7811,.9936,0;7.4539,-.3102,0;8.0078,.0656,0;.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;4.881,-.5761,0;4.7083,.4088,0;3.1673,.9001,0;-.7521,2.6473,0;6.5533,-.2802,0;
Duplicates	CHEMBL104280_s0_p7;CHEMBL1202959_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104280_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104280_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104280_s0_p7.sdf