CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110524 (11382)

Formula C₁₈H₂₃NO₂

MW 285.39

InChIKey UUOZAEVZNHYAIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.57

logP 3.9022

PSA 39.19

MR 81.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.34998

PM7_Total_Energy_ev -3299.27699

PM7_Electronic_Energy_ev -26112.6829

PM7_Dipole_Debye 2.43408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.293

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 302.44

PM7_COSMO_Volue_cubic_ang 357.19

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 10.293

PM7_Energy_Gap_ev 9.971

PM7_Global_Hardness_ev 4.9855

PM7_Global_Softness_ev 0.20058168689198677

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.246375

PM7_Electrophilicity_ev 2.8251485558118543

OPENEYE_Name [(1~{S})-1-(4-pyridyl)ethyl] adamantane-1-carboxylate

SMILES c1cnccc1C(C)OC(=O)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES C[C@@H](c1ccncc1)OC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3

InChI_3D 1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13-,14+,15-,18-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,7,8,9,10,11,12,18,13,14,15,5,6,16,19,20,21/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/rA:44cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s6s10s11s12;;s5s17;s3d4;d6;s6s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,-3.25,0;.8683,-6.5887,0;-1.1907,-6.6324,0;-.9034,-5.9807,0;-.1536,-5.138,0;.0783,-4.6079,0;-1.8644,-4.6284,0;-.1864,-6.2639,0;.045,-5.6638,0;-1.8847,-5.7101,0;-.866,-4.25,0;1,-1.75,0;0,-1.75,0;0,2.0104,0;-1.7321,-2.75,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.89,-7.0882,0;1.3317,-6.4008,0;-1.6176,-6.8926,0;-.9734,-7.0827,0;-1.1839,-6.3947,0;-.6013,-6.3791,0;.3214,-5.2942,0;.1313,-4.7271,0;.5733,-4.6785,0;.203,-4.1237,0;-1.9809,-4.1421,0;-2.3615,-4.6824,0;-.1731,-6.7637,0;.5151,-5.4933,0;-2.3604,-5.8641,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;

Duplicates CHEMBL110524;CHEMBL112292

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110524.sdf

Formula	C₁₈H₂₃NO₂
MW	285.39
InChIKey	UUOZAEVZNHYAIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.57
logP	3.9022
PSA	39.19
MR	81.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.34998
PM7_Total_Energy_ev	-3299.27699
PM7_Electronic_Energy_ev	-26112.6829
PM7_Dipole_Debye	2.43408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.293
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	302.44
PM7_COSMO_Volue_cubic_ang	357.19
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	10.293
PM7_Energy_Gap_ev	9.971
PM7_Global_Hardness_ev	4.9855
PM7_Global_Softness_ev	0.20058168689198677
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.246375
PM7_Electrophilicity_ev	2.8251485558118543
OPENEYE_Name	[(1~{S})-1-(4-pyridyl)ethyl] adamantane-1-carboxylate
SMILES	c1cnccc1C(C)OC(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	C[C@@H](c1ccncc1)OC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3
InChI_3D	1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13-,14+,15-,18-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,7,8,9,10,11,12,18,13,14,15,5,6,16,19,20,21/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/rA:44cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s6s10s11s12;;s5s17;s3d4;d6;s6s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,-3.25,0;.8683,-6.5887,0;-1.1907,-6.6324,0;-.9034,-5.9807,0;-.1536,-5.138,0;.0783,-4.6079,0;-1.8644,-4.6284,0;-.1864,-6.2639,0;.045,-5.6638,0;-1.8847,-5.7101,0;-.866,-4.25,0;1,-1.75,0;0,-1.75,0;0,2.0104,0;-1.7321,-2.75,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.89,-7.0882,0;1.3317,-6.4008,0;-1.6176,-6.8926,0;-.9734,-7.0827,0;-1.1839,-6.3947,0;-.6013,-6.3791,0;.3214,-5.2942,0;.1313,-4.7271,0;.5733,-4.6785,0;.203,-4.1237,0;-1.9809,-4.1421,0;-2.3615,-4.6824,0;-.1731,-6.7637,0;.5151,-5.4933,0;-2.3604,-5.8641,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;
Duplicates	CHEMBL110524;CHEMBL112292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110524.sdf