CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102884 (2994)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey IKQALCFUJBVZDS-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 0

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 4.21

logP 3.7722

PSA 39.19

MR 80.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.52803

PM7_Total_Energy_ev -3203.42599

PM7_Electronic_Energy_ev -23582.80877

PM7_Dipole_Debye 4.60161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 325.21

PM7_COSMO_Volue_cubic_ang 366.99

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 10.03

PM7_Global_Hardness_ev 5.015

PM7_Global_Softness_ev 0.19940179461615154

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -1.25375

PM7_Electrophilicity_ev 2.7668817547357927

OPENEYE_Name (4-~{tert}-butylcyclohexyl) 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2CCC(CC2)C(C)(C)C

Canonical_SMILES O=C(Cc1ccncc1)O[C@@H]1CC[C@H](CC1)C(C)(C)C

InChI 1/C17H25NO2/c1-17(2,3)14-4-6-15(7-5-14)20-16(19)12-13-8-10-18-11-9-13/h8-11,14-15H,4-7,12H2,1-3H3

InChI_3D 1S/C17H25NO2/c1-17(2,3)14-4-6-15(7-5-14)20-16(19)12-13-8-10-18-11-9-13/h8-11,14-15H,4-7,12H2,1-3H3/t14-,15-

AuxInfo 1/0/N:13,14,15,7,8,9,10,1,2,3,4,16,5,11,12,6,17,18,19,20/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s7;s8;s7s8;s9s10;;;;s5s6;s11s13s14s15;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2.75,0;-2.5042,-5.5981,0;-1.1773,-6.716,0;-1.8566,-4.8294,0;-.5297,-5.9472,0;-2.1613,-6.5375,0;-.866,-5,0;-3.1664,-8.2846,0;-1.1665,-8.2904,0;-2.1694,-9.2875,0;0,-1.75,0;-2.1664,-8.2875,0;0,2.0104,0;.866,-3.25,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9372,-5.8481,0;-2.8252,-5.2148,0;-.7451,-6.9672,0;-1.3502,-7.1851,0;-2.2896,-4.5794,0;-1.6865,-4.3592,0;-.0952,-5.6998,0;-.2098,-6.3315,0;-2.6538,-6.6238,0;-.3733,-4.9151,0;-3.165,-7.7846,0;-3.1679,-8.7846,0;-3.6664,-8.2831,0;-1.1679,-8.7904,0;-1.165,-7.7904,0;-.6665,-8.2919,0;-2.6694,-9.286,0;-1.6694,-9.289,0;-2.1708,-9.7875,0;-.5,-1.75,0;.5,-1.75,0;

Duplicates CHEMBL102884

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102884.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	IKQALCFUJBVZDS-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	0
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	4.21
logP	3.7722
PSA	39.19
MR	80.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.52803
PM7_Total_Energy_ev	-3203.42599
PM7_Electronic_Energy_ev	-23582.80877
PM7_Dipole_Debye	4.60161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	325.21
PM7_COSMO_Volue_cubic_ang	366.99
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	10.03
PM7_Global_Hardness_ev	5.015
PM7_Global_Softness_ev	0.19940179461615154
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-1.25375
PM7_Electrophilicity_ev	2.7668817547357927
OPENEYE_Name	(4-~{tert}-butylcyclohexyl) 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2CCC(CC2)C(C)(C)C
Canonical_SMILES	O=C(Cc1ccncc1)O[C@@H]1CC[C@H](CC1)C(C)(C)C
InChI	1/C17H25NO2/c1-17(2,3)14-4-6-15(7-5-14)20-16(19)12-13-8-10-18-11-9-13/h8-11,14-15H,4-7,12H2,1-3H3
InChI_3D	1S/C17H25NO2/c1-17(2,3)14-4-6-15(7-5-14)20-16(19)12-13-8-10-18-11-9-13/h8-11,14-15H,4-7,12H2,1-3H3/t14-,15-
AuxInfo	1/0/N:13,14,15,7,8,9,10,1,2,3,4,16,5,11,12,6,17,18,19,20/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s7;s8;s7s8;s9s10;;;;s5s6;s11s13s14s15;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2.75,0;-2.5042,-5.5981,0;-1.1773,-6.716,0;-1.8566,-4.8294,0;-.5297,-5.9472,0;-2.1613,-6.5375,0;-.866,-5,0;-3.1664,-8.2846,0;-1.1665,-8.2904,0;-2.1694,-9.2875,0;0,-1.75,0;-2.1664,-8.2875,0;0,2.0104,0;.866,-3.25,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9372,-5.8481,0;-2.8252,-5.2148,0;-.7451,-6.9672,0;-1.3502,-7.1851,0;-2.2896,-4.5794,0;-1.6865,-4.3592,0;-.0952,-5.6998,0;-.2098,-6.3315,0;-2.6538,-6.6238,0;-.3733,-4.9151,0;-3.165,-7.7846,0;-3.1679,-8.7846,0;-3.6664,-8.2831,0;-1.1679,-8.7904,0;-1.165,-7.7904,0;-.6665,-8.2919,0;-2.6694,-9.286,0;-1.6694,-9.289,0;-2.1708,-9.7875,0;-.5,-1.75,0;.5,-1.75,0;
Duplicates	CHEMBL102884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102884.sdf