CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101863_s0_p7 (2002)

Formula C₂₀H₂₄NO

MW 294.42

InChIKey UOKQVHGNNBRNDM-YPIOZKOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.8809

PSA 24.67

MR 95.2005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.2791

PM7_Total_Energy_ev -3255.486

PM7_Electronic_Energy_ev -25788.89138

PM7_Dipole_Debye 16.13511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.403

PM7_LUMO_Energy_ev -3.608

PM7_COSMO_Area_square_ang 328.66

PM7_COSMO_Volue_cubic_ang 380.39

PM7_Electron_Affinity_ev 3.608

PM7_Ionization_Energy_ev 11.403

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -7.5055

PM7_Electronigativity_ev 7.5055

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 7.226751796023092

OPENEYE_Name (~{S})-(4-phenylphenyl)-[(3~{R})-quinuclidin-1-ium-3-yl]methanol

SMILES c1ccc(cc1)c2ccc(cc2)C(C3C[NH+]4CCC3CC4)O

Canonical_SMILES O[C@H](c1ccc(cc1)c1ccccc1)[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C20H23NO/c22-20(19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20,22H,10-14H2/p+1/fC20H24NO/h21H/q+1

InChI_3D 1S/C20H23NO/c22-20(19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20,22H,10-14H2/p+1/t19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,10,11,18,12,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s17s18;s12s19;s15s16s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s21;/rC:8.1129,1.3774,0;7.7727,.437,0;7.4731,2.1459,0;6.7826,.2634,0;6.483,1.9723,0;4.8076,-.0829,0;4.5079,1.6261,0;3.8175,-.2565,0;3.5178,1.4525,0;6.1328,1.0302,0;5.1478,.8575,0;3.1676,.5103,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;2.1826,.3376,0;-.7521,2.1473,0;2.3553,-.6474,0;8.6054,1.4637,0;8.0943,.0541,0;7.6453,2.6154,0;6.6126,-.2068,0;6.1631,2.3566,0;5.1291,-.4657,0;4.6801,2.0955,0;3.6474,-.7267,0;3.1979,1.8367,0;.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;2.0963,.8301,0;1.972,-.9684,0;-.7521,2.6473,0;

Duplicates CHEMBL101863_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p7.sdf

Formula	C₂₀H₂₄NO
MW	294.42
InChIKey	UOKQVHGNNBRNDM-YPIOZKOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.8809
PSA	24.67
MR	95.2005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.2791
PM7_Total_Energy_ev	-3255.486
PM7_Electronic_Energy_ev	-25788.89138
PM7_Dipole_Debye	16.13511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.403
PM7_LUMO_Energy_ev	-3.608
PM7_COSMO_Area_square_ang	328.66
PM7_COSMO_Volue_cubic_ang	380.39
PM7_Electron_Affinity_ev	3.608
PM7_Ionization_Energy_ev	11.403
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-7.5055
PM7_Electronigativity_ev	7.5055
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	7.226751796023092
OPENEYE_Name	(~{S})-(4-phenylphenyl)-[(3~{R})-quinuclidin-1-ium-3-yl]methanol
SMILES	c1ccc(cc1)c2ccc(cc2)C(C3C[NH+]4CCC3CC4)O
Canonical_SMILES	O[C@H](c1ccc(cc1)c1ccccc1)[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C20H23NO/c22-20(19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20,22H,10-14H2/p+1/fC20H24NO/h21H/q+1
InChI_3D	1S/C20H23NO/c22-20(19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20,22H,10-14H2/p+1/t19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,10,11,18,12,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s17s18;s12s19;s15s16s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s21;/rC:8.1129,1.3774,0;7.7727,.437,0;7.4731,2.1459,0;6.7826,.2634,0;6.483,1.9723,0;4.8076,-.0829,0;4.5079,1.6261,0;3.8175,-.2565,0;3.5178,1.4525,0;6.1328,1.0302,0;5.1478,.8575,0;3.1676,.5103,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;2.1826,.3376,0;-.7521,2.1473,0;2.3553,-.6474,0;8.6054,1.4637,0;8.0943,.0541,0;7.6453,2.6154,0;6.6126,-.2068,0;6.1631,2.3566,0;5.1291,-.4657,0;4.6801,2.0955,0;3.6474,-.7267,0;3.1979,1.8367,0;.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;2.0963,.8301,0;1.972,-.9684,0;-.7521,2.6473,0;
Duplicates	CHEMBL101863_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p7.sdf