CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104047 (4172)

Formula C₁₇H₂₁NO₂

MW 271.36

InChIKey HTBIQTFNBKFLKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.1361

PSA 39.19

MR 77.061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.08337

PM7_Total_Energy_ev -3149.39983

PM7_Electronic_Energy_ev -23677.75403

PM7_Dipole_Debye 4.48588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.238

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 290.87

PM7_COSMO_Volue_cubic_ang 334.08

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 10.238

PM7_Energy_Gap_ev 10.012

PM7_Global_Hardness_ev 5.006

PM7_Global_Softness_ev 0.1997602876548142

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -1.2515

PM7_Electrophilicity_ev 2.734101478226129

OPENEYE_Name 1-adamantyl 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=C(Cc1ccncc1)O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C17H21NO2/c19-16(8-12-1-3-18-4-2-12)20-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2

InChI_3D 1S/C17H21NO2/c19-16(8-12-1-3-18-4-2-12)20-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2/t13-,14+,15-,17-

AuxInfo 1/0/N:1,2,3,4,7,8,9,17,10,11,12,5,13,14,15,6,16,18,19,20/E:(1,2)(3,4)(5,6,7)(9,10,11)(13,14,15)/rA:41nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s10s11s12;s5s6;s3d4;d6;s6s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-.8683,-5.8387,0;1.1907,-5.8824,0;.9034,-5.2307,0;.1536,-4.388,0;-.0783,-3.8579,0;1.8644,-3.8784,0;.1864,-5.5139,0;-.045,-4.9138,0;1.8847,-4.9601,0;.866,-3.5,0;0,-1,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.89,-6.3382,0;-1.3317,-5.6508,0;1.6176,-6.1426,0;.9734,-6.3327,0;1.1839,-5.6447,0;.6013,-5.6291,0;-.3214,-4.5442,0;-.1313,-3.9771,0;-.5733,-3.9285,0;-.203,-3.3737,0;1.9809,-3.3921,0;2.3615,-3.9324,0;.1731,-6.0137,0;-.5151,-4.7433,0;2.3604,-5.1141,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL104047

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104047.sdf

Formula	C₁₇H₂₁NO₂
MW	271.36
InChIKey	HTBIQTFNBKFLKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.1361
PSA	39.19
MR	77.061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.08337
PM7_Total_Energy_ev	-3149.39983
PM7_Electronic_Energy_ev	-23677.75403
PM7_Dipole_Debye	4.48588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.238
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	290.87
PM7_COSMO_Volue_cubic_ang	334.08
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	10.238
PM7_Energy_Gap_ev	10.012
PM7_Global_Hardness_ev	5.006
PM7_Global_Softness_ev	0.1997602876548142
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-1.2515
PM7_Electrophilicity_ev	2.734101478226129
OPENEYE_Name	1-adamantyl 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=C(Cc1ccncc1)O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C17H21NO2/c19-16(8-12-1-3-18-4-2-12)20-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2
InChI_3D	1S/C17H21NO2/c19-16(8-12-1-3-18-4-2-12)20-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2/t13-,14+,15-,17-
AuxInfo	1/0/N:1,2,3,4,7,8,9,17,10,11,12,5,13,14,15,6,16,18,19,20/E:(1,2)(3,4)(5,6,7)(9,10,11)(13,14,15)/rA:41nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s10s11s12;s5s6;s3d4;d6;s6s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-.8683,-5.8387,0;1.1907,-5.8824,0;.9034,-5.2307,0;.1536,-4.388,0;-.0783,-3.8579,0;1.8644,-3.8784,0;.1864,-5.5139,0;-.045,-4.9138,0;1.8847,-4.9601,0;.866,-3.5,0;0,-1,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.89,-6.3382,0;-1.3317,-5.6508,0;1.6176,-6.1426,0;.9734,-6.3327,0;1.1839,-5.6447,0;.6013,-5.6291,0;-.3214,-4.5442,0;-.1313,-3.9771,0;-.5733,-3.9285,0;-.203,-3.3737,0;1.9809,-3.3921,0;2.3615,-3.9324,0;.1731,-6.0137,0;-.5151,-4.7433,0;2.3604,-5.1141,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL104047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104047.sdf