CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109347 (10032)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey SIOCWTZRIYXTEE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 2.92

logP 3.3051

PSA 41.99

MR 78.4797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.94751

PM7_Total_Energy_ev -3053.79841

PM7_Electronic_Energy_ev -23799.66938

PM7_Dipole_Debye 5.55638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 289.75

PM7_COSMO_Volue_cubic_ang 337.93

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 2.670597563559322

OPENEYE_Name ~{N}-(3-pyridylmethyl)adamantane-1-carboxamide

SMILES c1cc(cnc1)CNC(=O)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1cccnc1

InChI 1/C17H22N2O/c20-16(19-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H22N2O/c20-16(19-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2,(H,19,20)/t13-,14+,15-,17-

AuxInfo 1/1/N:1,2,3,7,8,9,10,11,12,4,17,5,13,14,15,6,16,18,19,20/E:(4,5,6)(7,8,9)(13,14,15)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s6s10s11s12;s5;d3s4;s6s17;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;5.4845,-3.1806,0;6.5543,-1.4208,0;5.8465,-1.3427,0;4.7414,-1.5691,0;4.1665,-1.504,0;5.158,.1667,0;5.7321,-2.1051,0;5.0968,-2.0045,0;6.1042,-.3579,0;4.3301,-.5075,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;3.4663,.9937,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9059,-3.4497,0;5.0896,-3.4873,0;6.9935,-1.1817,0;6.8351,-1.8345,0;6.3452,-1.3075,0;6.0397,-1.8038,0;4.6385,-2.0584,0;4.2431,-1.6096,0;3.9795,-1.9677,0;3.685,-1.3692,0;4.7957,.5113,0;5.4539,.5698,0;6.1579,-2.3671,0;4.7137,-2.3258,0;6.4759,-.0235,0;1.9834,.4289,0;1.4822,-.4364,0;2.5974,-1.005,0;

Duplicates CHEMBL109347

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109347.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109347.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109347.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	SIOCWTZRIYXTEE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	2.92
logP	3.3051
PSA	41.99
MR	78.4797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.94751
PM7_Total_Energy_ev	-3053.79841
PM7_Electronic_Energy_ev	-23799.66938
PM7_Dipole_Debye	5.55638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	289.75
PM7_COSMO_Volue_cubic_ang	337.93
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	2.670597563559322
OPENEYE_Name	~{N}-(3-pyridylmethyl)adamantane-1-carboxamide
SMILES	c1cc(cnc1)CNC(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1cccnc1
InChI	1/C17H22N2O/c20-16(19-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H22N2O/c20-16(19-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2,(H,19,20)/t13-,14+,15-,17-
AuxInfo	1/1/N:1,2,3,7,8,9,10,11,12,4,17,5,13,14,15,6,16,18,19,20/E:(4,5,6)(7,8,9)(13,14,15)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;;;;;;s7s8s10;s7s9s11;s8s9s12;s6s10s11s12;s5;d3s4;s6s17;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;5.4845,-3.1806,0;6.5543,-1.4208,0;5.8465,-1.3427,0;4.7414,-1.5691,0;4.1665,-1.504,0;5.158,.1667,0;5.7321,-2.1051,0;5.0968,-2.0045,0;6.1042,-.3579,0;4.3301,-.5075,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;3.4663,.9937,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9059,-3.4497,0;5.0896,-3.4873,0;6.9935,-1.1817,0;6.8351,-1.8345,0;6.3452,-1.3075,0;6.0397,-1.8038,0;4.6385,-2.0584,0;4.2431,-1.6096,0;3.9795,-1.9677,0;3.685,-1.3692,0;4.7957,.5113,0;5.4539,.5698,0;6.1579,-2.3671,0;4.7137,-2.3258,0;6.4759,-.0235,0;1.9834,.4289,0;1.4822,-.4364,0;2.5974,-1.005,0;
Duplicates	CHEMBL109347
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109347.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109347.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109347.sdf