CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110257 (11081)

Formula C₁₈H₂₄N₂O

MW 284.4

InChIKey NUNHULGUBTYECL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.8661

PSA 41.99

MR 83.2867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.20376

PM7_Total_Energy_ev -3203.78623

PM7_Electronic_Energy_ev -25850.0014

PM7_Dipole_Debye 2.76418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 304.54

PM7_COSMO_Volue_cubic_ang 358.99

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.7975563247494883

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

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

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

InChI 1/C18H24N2O/c1-12(16-2-4-19-5-3-16)20-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H24N2O/c1-12(16-2-4-19-5-3-16)20-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3,(H,20,21)/t12-,13-,14+,15-,18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s6s10s11s12;;s5s17;s3d4;s6s18;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s20;/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;0,-2.75,0;-1.7321,-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;.433,-3,0;

Duplicates CHEMBL110257;CHEMBL114019

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110257.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110257.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110257.sdf

Formula	C₁₈H₂₄N₂O
MW	284.4
InChIKey	NUNHULGUBTYECL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.8661
PSA	41.99
MR	83.2867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.20376
PM7_Total_Energy_ev	-3203.78623
PM7_Electronic_Energy_ev	-25850.0014
PM7_Dipole_Debye	2.76418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	304.54
PM7_COSMO_Volue_cubic_ang	358.99
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.7975563247494883
OPENEYE_Name	~{N}-[(1~{S})-1-(4-pyridyl)ethyl]adamantane-1-carboxamide
SMILES	c1cnccc1C(C)NC(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	C[C@@H](c1ccncc1)NC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C18H24N2O/c1-12(16-2-4-19-5-3-16)20-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H24N2O/c1-12(16-2-4-19-5-3-16)20-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3,(H,20,21)/t12-,13-,14+,15-,18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s6s10s11s12;;s5s17;s3d4;s6s18;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s20;/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;0,-2.75,0;-1.7321,-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;.433,-3,0;
Duplicates	CHEMBL110257;CHEMBL114019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110257.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110257.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110257.sdf