CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101863_s0_p0 (2001)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey UOKQVHGNNBRNDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.6667

PSA 23.47

MR 94.2378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.05814

PM7_Total_Energy_ev -3248.29121

PM7_Electronic_Energy_ev -25411.84203

PM7_Dipole_Debye 1.53255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 325.52

PM7_COSMO_Volue_cubic_ang 376.3

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.4403348498635125

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

SMILES c1ccc(cc1)c2ccc(cc2)C(C3CN4CCC3CC4)O

Canonical_SMILES O[C@H](c1ccc(cc1)c1ccccc1)[C@H]1CN2CC[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

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/t19-,20+/m0/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL101863_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p0.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	UOKQVHGNNBRNDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.6667
PSA	23.47
MR	94.2378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.05814
PM7_Total_Energy_ev	-3248.29121
PM7_Electronic_Energy_ev	-25411.84203
PM7_Dipole_Debye	1.53255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	325.52
PM7_COSMO_Volue_cubic_ang	376.3
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.4403348498635125
OPENEYE_Name	(~{S})-(4-phenylphenyl)-[(3~{R})-quinuclidin-3-yl]methanol
SMILES	c1ccc(cc1)c2ccc(cc2)C(C3CN4CCC3CC4)O
Canonical_SMILES	O[C@H](c1ccc(cc1)c1ccccc1)[C@H]1CN2CC[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
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/t19-,20+/m0/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL101863_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101863_s0_p0.sdf