CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105298_s0 (5495)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey LMEZSWOUANEVQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

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 3.9

logP 3.6281

PSA 39.19

MR 81.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.7139

PM7_Total_Energy_ev -3203.44534

PM7_Electronic_Energy_ev -24252.76055

PM7_Dipole_Debye 4.54609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.282

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 326.88

PM7_COSMO_Volue_cubic_ang 370.91

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 10.282

PM7_Energy_Gap_ev 10.032

PM7_Global_Hardness_ev 5.016

PM7_Global_Softness_ev 0.19936204146730463

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.254

PM7_Electrophilicity_ev 2.7642300637958535

OPENEYE_Name [(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2CC(CCC2C(C)C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)Cc1ccncc1)C(C)C

InChI 1/C17H25NO2/c1-12(2)15-5-4-13(3)10-16(15)20-17(19)11-14-6-8-18-9-7-14/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3

InChI_3D 1S/C17H25NO2/c1-12(2)15-5-4-13(3)10-16(15)20-17(19)11-14-6-8-18-9-7-14/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3/t13-,15+,16-/m1/s1

AuxInfo 1/0/N:14,15,13,7,8,1,2,3,4,9,16,17,10,5,11,12,6,18,19,20/E:(1,2)(6,7)(8,9)/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;;s7s9;s8;s9s11;s10;;;s5s6;s11s14s15;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-2.1613,-5.7875,0;-2.5042,-4.8481,0;-.5297,-5.1972,0;-1.1773,-5.966,0;-1.8566,-4.0794,0;-.866,-4.25,0;-1.7823,-7.6081,0;-2.8721,-2.3383,0;-4.2381,-2.7044,0;0,-1,0;-3.3721,-3.2044,0;0,2.0104,0;.866,-2.5,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1628,-6.2875,0;-2.6538,-5.8738,0;-2.9372,-5.0981,0;-2.8252,-4.4648,0;-.0952,-4.9498,0;-.2098,-5.5815,0;-.7451,-6.2172,0;-1.6865,-3.6092,0;-.3733,-4.1651,0;-2.2515,-7.4352,0;-1.3131,-7.7809,0;-1.9551,-8.0772,0;-3.3051,-2.0883,0;-2.4391,-2.5883,0;-2.6221,-1.9053,0;-4.4881,-3.1374,0;-3.9881,-2.2713,0;-4.6712,-2.4544,0;.5,-1,0;-.5,-1,0;-3.6221,-3.6374,0;

Duplicates CHEMBL105298_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105298_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105298_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105298_s0.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	LMEZSWOUANEVQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
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	3.9
logP	3.6281
PSA	39.19
MR	81.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.7139
PM7_Total_Energy_ev	-3203.44534
PM7_Electronic_Energy_ev	-24252.76055
PM7_Dipole_Debye	4.54609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.282
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	326.88
PM7_COSMO_Volue_cubic_ang	370.91
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	10.282
PM7_Energy_Gap_ev	10.032
PM7_Global_Hardness_ev	5.016
PM7_Global_Softness_ev	0.19936204146730463
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.254
PM7_Electrophilicity_ev	2.7642300637958535
OPENEYE_Name	[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2CC(CCC2C(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)Cc1ccncc1)C(C)C
InChI	1/C17H25NO2/c1-12(2)15-5-4-13(3)10-16(15)20-17(19)11-14-6-8-18-9-7-14/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3
InChI_3D	1S/C17H25NO2/c1-12(2)15-5-4-13(3)10-16(15)20-17(19)11-14-6-8-18-9-7-14/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3/t13-,15+,16-/m1/s1
AuxInfo	1/0/N:14,15,13,7,8,1,2,3,4,9,16,17,10,5,11,12,6,18,19,20/E:(1,2)(6,7)(8,9)/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;;s7s9;s8;s9s11;s10;;;s5s6;s11s14s15;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-2.1613,-5.7875,0;-2.5042,-4.8481,0;-.5297,-5.1972,0;-1.1773,-5.966,0;-1.8566,-4.0794,0;-.866,-4.25,0;-1.7823,-7.6081,0;-2.8721,-2.3383,0;-4.2381,-2.7044,0;0,-1,0;-3.3721,-3.2044,0;0,2.0104,0;.866,-2.5,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1628,-6.2875,0;-2.6538,-5.8738,0;-2.9372,-5.0981,0;-2.8252,-4.4648,0;-.0952,-4.9498,0;-.2098,-5.5815,0;-.7451,-6.2172,0;-1.6865,-3.6092,0;-.3733,-4.1651,0;-2.2515,-7.4352,0;-1.3131,-7.7809,0;-1.9551,-8.0772,0;-3.3051,-2.0883,0;-2.4391,-2.5883,0;-2.6221,-1.9053,0;-4.4881,-3.1374,0;-3.9881,-2.2713,0;-4.6712,-2.4544,0;.5,-1,0;-.5,-1,0;-3.6221,-3.6374,0;
Duplicates	CHEMBL105298_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105298_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105298_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105298_s0.sdf