CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189348 (2531413)

Formula C₁₉H₂₇NO₂

MW 301.43

InChIKey HSUKCKRANLFTPN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.5625

PSA 38.33

MR 90.6477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.9057

PM7_Total_Energy_ev -3476.18472

PM7_Electronic_Energy_ev -26187.37206

PM7_Dipole_Debye 3.56392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 348.15

PM7_COSMO_Volue_cubic_ang 386.23

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.136805240793201

OPENEYE_Name ~{N}-(4-cyclohexylphenyl)-2-tetrahydropyran-4-yl-acetamide

SMILES c1cc(ccc1C2CCCCC2)NC(=O)CC3CCOCC3

Canonical_SMILES O=C(Nc1ccc(cc1)C1CCCCC1)CC1CCOCC1

InChI 1/C19H27NO2/c21-19(14-15-10-12-22-13-11-15)20-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H27NO2/c21-19(14-15-10-12-22-13-11-15)20-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,4,13,14,15,16,19,18,17,5,6,7,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;;;s13;s14;s5s11s12;s13s14;s7s18;s6s7;d7;s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:3.6989,-4.4192,0;5.0291,-3.3052,0;3.0535,-3.6485,0;4.3837,-2.5346,0;4.6834,-4.2436,0;3.3926,-2.7023,0;1.7656,-2.1083,0;5.8011,-7.5957,0;4.9351,-7.0956,0;6.6701,-7.1007,0;4.938,-6.0904,0;6.673,-6.0955,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.807,-5.5853,0;;1.1236,-1.3417,0;2.7506,-1.9356,0;1.4227,-3.0477,0;0,2.0104,0;3.5281,-4.8891,0;5.5217,-3.2196,0;2.5613,-3.7363,0;4.5565,-2.0654,0;6.121,-7.9799,0;5.479,-7.9781,0;4.7636,-7.5653,0;4.4428,-7.0078,0;7.1628,-7.0158,0;6.8388,-7.5714,0;4.4455,-6.1768,0;4.7665,-5.6208,0;6.8472,-5.6269,0;7.165,-6.1848,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;6.1303,-5.2038,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.9221,-1.466,0;

Duplicates CHEMBL5189348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189348.sdf

Formula	C₁₉H₂₇NO₂
MW	301.43
InChIKey	HSUKCKRANLFTPN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.5625
PSA	38.33
MR	90.6477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.9057
PM7_Total_Energy_ev	-3476.18472
PM7_Electronic_Energy_ev	-26187.37206
PM7_Dipole_Debye	3.56392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	348.15
PM7_COSMO_Volue_cubic_ang	386.23
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.136805240793201
OPENEYE_Name	~{N}-(4-cyclohexylphenyl)-2-tetrahydropyran-4-yl-acetamide
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)CC3CCOCC3
Canonical_SMILES	O=C(Nc1ccc(cc1)C1CCCCC1)CC1CCOCC1
InChI	1/C19H27NO2/c21-19(14-15-10-12-22-13-11-15)20-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H27NO2/c21-19(14-15-10-12-22-13-11-15)20-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,4,13,14,15,16,19,18,17,5,6,7,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;;;s13;s14;s5s11s12;s13s14;s7s18;s6s7;d7;s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:3.6989,-4.4192,0;5.0291,-3.3052,0;3.0535,-3.6485,0;4.3837,-2.5346,0;4.6834,-4.2436,0;3.3926,-2.7023,0;1.7656,-2.1083,0;5.8011,-7.5957,0;4.9351,-7.0956,0;6.6701,-7.1007,0;4.938,-6.0904,0;6.673,-6.0955,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.807,-5.5853,0;;1.1236,-1.3417,0;2.7506,-1.9356,0;1.4227,-3.0477,0;0,2.0104,0;3.5281,-4.8891,0;5.5217,-3.2196,0;2.5613,-3.7363,0;4.5565,-2.0654,0;6.121,-7.9799,0;5.479,-7.9781,0;4.7636,-7.5653,0;4.4428,-7.0078,0;7.1628,-7.0158,0;6.8388,-7.5714,0;4.4455,-6.1768,0;4.7665,-5.6208,0;6.8472,-5.6269,0;7.165,-6.1848,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;6.1303,-5.2038,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.9221,-1.466,0;
Duplicates	CHEMBL5189348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189348.sdf