CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193209 (2535687)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey VSRVTGZJTHRCBO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

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 3.2

logP 3.7823

PSA 38.33

MR 78.3407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.06041

PM7_Total_Energy_ev -3053.29125

PM7_Electronic_Energy_ev -21565.21498

PM7_Dipole_Debye 4.275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 309.65

PM7_COSMO_Volue_cubic_ang 341.31

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 1.9658893863351203

OPENEYE_Name ~{N}-(4-cyclohexylphenyl)-3-methoxy-propanamide

SMILES c1cc(ccc1C2CCCCC2)NC(=O)CCOC

Canonical_SMILES COCCC(=O)Nc1ccc(cc1)C1CCCCC1

InChI 1/C16H23NO2/c1-19-12-11-16(18)17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H23NO2/c1-19-12-11-16(18)17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,17,18)

AuxInfo 1/1/N:14,8,9,10,11,12,1,2,3,4,15,16,13,5,6,7,17,18,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s11s12;;s7;s15;s6s7;d7;s14s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.433,3.2604,0;

Duplicates CHEMBL5193209

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193209.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193209.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193209.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	VSRVTGZJTHRCBO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
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	3.2
logP	3.7823
PSA	38.33
MR	78.3407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.06041
PM7_Total_Energy_ev	-3053.29125
PM7_Electronic_Energy_ev	-21565.21498
PM7_Dipole_Debye	4.275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	309.65
PM7_COSMO_Volue_cubic_ang	341.31
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	1.9658893863351203
OPENEYE_Name	~{N}-(4-cyclohexylphenyl)-3-methoxy-propanamide
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)CCOC
Canonical_SMILES	COCCC(=O)Nc1ccc(cc1)C1CCCCC1
InChI	1/C16H23NO2/c1-19-12-11-16(18)17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H23NO2/c1-19-12-11-16(18)17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,17,18)
AuxInfo	1/1/N:14,8,9,10,11,12,1,2,3,4,15,16,13,5,6,7,17,18,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s11s12;;s7;s15;s6s7;d7;s14s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.433,3.2604,0;
Duplicates	CHEMBL5193209
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193209.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193209.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193209.sdf