CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193912 (2536469)

Formula C₁₆H₂₁NO₂

MW 259.35

InChIKey AGVDWRNAFQEANE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 2.22

logP 2.4889

PSA 40.54

MR 78.9963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.16901

PM7_Total_Energy_ev -3025.14623

PM7_Electronic_Energy_ev -21130.74139

PM7_Dipole_Debye 3.41652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 299.32

PM7_COSMO_Volue_cubic_ang 328.73

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.4922180160190495

OPENEYE_Name (4-cyclohexylphenyl)-(3-hydroxyazetidin-1-yl)methanone

SMILES c1cc(ccc1C(=O)N2CC(C2)O)C3CCCCC3

Canonical_SMILES OC1CN(C1)C(=O)c1ccc(cc1)C1CCCCC1

InChI 1/C16H21NO2/c18-15-10-17(11-15)16(19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15,18H,1-5,10-11H2

InChI_3D 1S/C16H21NO2/c18-15-10-17(11-15)16(19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15,18H,1-5,10-11H2

AuxInfo 1/0/N:8,9,10,11,12,3,4,1,2,13,14,15,6,5,16,7,17,19,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s6s11s12;s13s14;s7s13s14;d7;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:3.389,2.1401,0;2.9314,.4666,0;4.3586,1.875,0;3.901,.2014,0;2.6803,1.4345,0;4.6195,.9043,0;1.7157,1.6983,0;7.449,-1.2122,0;6.4524,-1.2952,0;7.8807,-.3101,0;5.8817,-.4677,0;7.3099,.5174,0;.0051,.9999,0;.9999,-.0051,0;6.3076,.4428,0;;1.005,.9948,0;1.4618,2.6655,0;-.0051,-1,0;3.2613,2.6236,0;2.5755,.1153,0;4.7129,2.2278,0;4.0265,-.2826,0;7.9309,-1.3454,0;7.4024,-1.71,0;6.5794,-1.7788,0;5.998,-1.5037,0;8.237,.0406,0;8.2876,-.6005,0;5.5263,-.8194,0;5.473,-.1796,0;7.1858,1.0017,0;7.765,.7246,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;6.3556,.9405,0;-.5,.0026,0;-.4394,-1.2478,0;

Duplicates CHEMBL5193912

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193912.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193912.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193912.sdf

Formula	C₁₆H₂₁NO₂
MW	259.35
InChIKey	AGVDWRNAFQEANE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	2.22
logP	2.4889
PSA	40.54
MR	78.9963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.16901
PM7_Total_Energy_ev	-3025.14623
PM7_Electronic_Energy_ev	-21130.74139
PM7_Dipole_Debye	3.41652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	299.32
PM7_COSMO_Volue_cubic_ang	328.73
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.4922180160190495
OPENEYE_Name	(4-cyclohexylphenyl)-(3-hydroxyazetidin-1-yl)methanone
SMILES	c1cc(ccc1C(=O)N2CC(C2)O)C3CCCCC3
Canonical_SMILES	OC1CN(C1)C(=O)c1ccc(cc1)C1CCCCC1
InChI	1/C16H21NO2/c18-15-10-17(11-15)16(19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15,18H,1-5,10-11H2
InChI_3D	1S/C16H21NO2/c18-15-10-17(11-15)16(19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15,18H,1-5,10-11H2
AuxInfo	1/0/N:8,9,10,11,12,3,4,1,2,13,14,15,6,5,16,7,17,19,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s6s11s12;s13s14;s7s13s14;d7;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:3.389,2.1401,0;2.9314,.4666,0;4.3586,1.875,0;3.901,.2014,0;2.6803,1.4345,0;4.6195,.9043,0;1.7157,1.6983,0;7.449,-1.2122,0;6.4524,-1.2952,0;7.8807,-.3101,0;5.8817,-.4677,0;7.3099,.5174,0;.0051,.9999,0;.9999,-.0051,0;6.3076,.4428,0;;1.005,.9948,0;1.4618,2.6655,0;-.0051,-1,0;3.2613,2.6236,0;2.5755,.1153,0;4.7129,2.2278,0;4.0265,-.2826,0;7.9309,-1.3454,0;7.4024,-1.71,0;6.5794,-1.7788,0;5.998,-1.5037,0;8.237,.0406,0;8.2876,-.6005,0;5.5263,-.8194,0;5.473,-.1796,0;7.1858,1.0017,0;7.765,.7246,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;6.3556,.9405,0;-.5,.0026,0;-.4394,-1.2478,0;
Duplicates	CHEMBL5193912
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193912.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193912.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193912.sdf