CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102188_s0_p0 (2346)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey MLPWEWCMSUPROQ-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.8588

PSA 12.47

MR 94.044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.42414

PM7_Total_Energy_ev -3247.84352

PM7_Electronic_Energy_ev -26035.35444

PM7_Dipole_Debye 2.82399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 319.38

PM7_COSMO_Volue_cubic_ang 374.58

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.4489957046668214

OPENEYE_Name (3~{S})-3-methoxy-3-(4-phenylphenyl)quinuclidine

SMILES c1ccc(cc1)c2ccc(cc2)C3(CN4CCC3CC4)OC

Canonical_SMILES CO[C@]1(CN2CC[C@H]1CC2)c1ccc(cc1)c1ccccc1

InChI 1/C20H23NO/c1-22-20(15-21-13-11-19(20)12-14-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3

InChI_3D 1S/C20H23NO/c1-22-20(15-21-13-11-19(20)12-14-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,13,14,15,16,17,10,11,12,18,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s12s17s18;;s15s16s17;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;/rC:2.7624,-6.3315,0;1.7773,-6.1588,0;3.4089,-5.5686,0;1.4354,-5.2136,0;3.0669,-4.6233,0;.7532,-3.328,0;2.3847,-2.7377,0;.4112,-2.3828,0;2.0427,-1.7925,0;2.0784,-4.4411,0;1.7382,-3.5007,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.1676,.5103,0;-.7521,2.1473,0;2.1826,.3376,0;2.9325,-6.8017,0;1.4558,-6.5417,0;3.901,-5.6571,0;.9429,-5.1273,0;3.3901,-4.2419,0;.4316,-3.7109,0;2.8768,-2.8262,0;-.0813,-2.2964,0;2.366,-1.4111,0;.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;3.2539,.0178,0;3.0812,1.0028,0;3.6601,.5967,0;

Duplicates CHEMBL102188_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102188_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102188_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102188_s0_p0.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	MLPWEWCMSUPROQ-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.8588
PSA	12.47
MR	94.044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.42414
PM7_Total_Energy_ev	-3247.84352
PM7_Electronic_Energy_ev	-26035.35444
PM7_Dipole_Debye	2.82399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	319.38
PM7_COSMO_Volue_cubic_ang	374.58
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.4489957046668214
OPENEYE_Name	(3~{S})-3-methoxy-3-(4-phenylphenyl)quinuclidine
SMILES	c1ccc(cc1)c2ccc(cc2)C3(CN4CCC3CC4)OC
Canonical_SMILES	CO[C@]1(CN2CC[C@H]1CC2)c1ccc(cc1)c1ccccc1
InChI	1/C20H23NO/c1-22-20(15-21-13-11-19(20)12-14-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3
InChI_3D	1S/C20H23NO/c1-22-20(15-21-13-11-19(20)12-14-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,13,14,15,16,17,10,11,12,18,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s12s17s18;;s15s16s17;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;/rC:2.7624,-6.3315,0;1.7773,-6.1588,0;3.4089,-5.5686,0;1.4354,-5.2136,0;3.0669,-4.6233,0;.7532,-3.328,0;2.3847,-2.7377,0;.4112,-2.3828,0;2.0427,-1.7925,0;2.0784,-4.4411,0;1.7382,-3.5007,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.1676,.5103,0;-.7521,2.1473,0;2.1826,.3376,0;2.9325,-6.8017,0;1.4558,-6.5417,0;3.901,-5.6571,0;.9429,-5.1273,0;3.3901,-4.2419,0;.4316,-3.7109,0;2.8768,-2.8262,0;-.0813,-2.2964,0;2.366,-1.4111,0;.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;3.2539,.0178,0;3.0812,1.0028,0;3.6601,.5967,0;
Duplicates	CHEMBL102188_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102188_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102188_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102188_s0_p0.sdf