CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110733_p0 (11612)

Formula C₂₂H₂₃NO₂

MW 333.43

InChIKey DNFDUBKLAGVOOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 3.9777

PSA 29.54

MR 102.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.28972

PM7_Total_Energy_ev -3789.46236

PM7_Electronic_Energy_ev -30594.33451

PM7_Dipole_Debye 1.53703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 354.58

PM7_COSMO_Volue_cubic_ang 409.07

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.7873060048280025

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 9~{H}-fluorene-1-carboxylate

SMILES c1ccc2c(c1)-c3cccc(c3C2)C(=O)OC4CC5CCC(C4)N5C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1Cc1c2cccc1

InChI 1/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3

InChI_3D 1S/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3/t15-,16+,17-

AuxInfo 1/0/N:22,2,1,3,7,4,5,6,15,16,14,17,18,11,19,20,21,8,9,10,12,13,23,24,25/E:(9,10)(12,13)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;;s15;;;s15s17;s16s18;s17s18;;s19s20s22;d13;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:4.919,-3.1762,0;4.0226,-3.634,0;4.2466,1.0876,0;4.9727,-2.169,0;4.6046,.1413,0;3.2469,1.2482,0;3.1801,-3.0847,0;4.1279,-1.6273,0;3.9692,-.6399,0;2.605,.4623,0;3.2315,-2.0851,0;2.9694,-.4795,0;1.6175,.6195,0;2.5157,-1.3818,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;5.3383,-3.4485,0;3.9962,-4.1333,0;4.5626,1.4751,0;5.4177,-1.941,0;5.0982,.0613,0;3.0691,1.7156,0;2.7345,-3.3115,0;2.204,-1.7728,0;2.0946,-1.1123,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates CHEMBL110733_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p0.sdf

Formula	C₂₂H₂₃NO₂
MW	333.43
InChIKey	DNFDUBKLAGVOOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	3.9777
PSA	29.54
MR	102.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.28972
PM7_Total_Energy_ev	-3789.46236
PM7_Electronic_Energy_ev	-30594.33451
PM7_Dipole_Debye	1.53703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	354.58
PM7_COSMO_Volue_cubic_ang	409.07
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.7873060048280025
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 9~{H}-fluorene-1-carboxylate
SMILES	c1ccc2c(c1)-c3cccc(c3C2)C(=O)OC4CC5CCC(C4)N5C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1Cc1c2cccc1
InChI	1/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3
InChI_3D	1S/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3/t15-,16+,17-
AuxInfo	1/0/N:22,2,1,3,7,4,5,6,15,16,14,17,18,11,19,20,21,8,9,10,12,13,23,24,25/E:(9,10)(12,13)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;;s15;;;s15s17;s16s18;s17s18;;s19s20s22;d13;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:4.919,-3.1762,0;4.0226,-3.634,0;4.2466,1.0876,0;4.9727,-2.169,0;4.6046,.1413,0;3.2469,1.2482,0;3.1801,-3.0847,0;4.1279,-1.6273,0;3.9692,-.6399,0;2.605,.4623,0;3.2315,-2.0851,0;2.9694,-.4795,0;1.6175,.6195,0;2.5157,-1.3818,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;5.3383,-3.4485,0;3.9962,-4.1333,0;4.5626,1.4751,0;5.4177,-1.941,0;5.0982,.0613,0;3.0691,1.7156,0;2.7345,-3.3115,0;2.204,-1.7728,0;2.0946,-1.1123,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	CHEMBL110733_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p0.sdf