CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193122 (2535583)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey SGLAEWUVMOUCKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 4

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 3.33

logP 3.71998

PSA 44.1

MR 80.5895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.80982

PM7_Total_Energy_ev -3052.9483

PM7_Electronic_Energy_ev -21988.45906

PM7_Dipole_Debye 7.21805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 321.32

PM7_COSMO_Volue_cubic_ang 358.49

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.6625108225108227

OPENEYE_Name ~{N}-(2-cyanoethyl)-4-cyclohexyl-~{N}-methyl-benzamide

SMILES C(#N)CCN(C(=O)c1ccc(cc1)C2CCCCC2)C

Canonical_SMILES CN(C(=O)c1ccc(cc1)C1CCCCC1)CCC#N

InChI 1/C17H22N2O/c1-19(13-5-12-18)17(20)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,13H2,1H3

InChI_3D 1S/C17H22N2O/c1-19(13-5-12-18)17(20)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,13H2,1H3

AuxInfo 1/0/N:15,9,10,11,16,12,13,4,5,2,3,1,17,14,7,6,8,18,19,20/E:(3,4)(6,7)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;;s9;s9;s10;s11;s7s12s13;;s1;s16;t1;s8s15s17;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;/rC:.866,-5.25,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;1.7321,-1.75,0;.866,-4.25,0;.866,-3.25,0;.866,-6.25,0;.866,-2.25,0;-.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-.4927,3.6755,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;.366,-4.25,0;1.366,-4.25,0;.366,-3.25,0;1.366,-3.25,0;

Duplicates CHEMBL5193122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193122.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	SGLAEWUVMOUCKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	4
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	3.33
logP	3.71998
PSA	44.1
MR	80.5895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.80982
PM7_Total_Energy_ev	-3052.9483
PM7_Electronic_Energy_ev	-21988.45906
PM7_Dipole_Debye	7.21805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	321.32
PM7_COSMO_Volue_cubic_ang	358.49
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.6625108225108227
OPENEYE_Name	~{N}-(2-cyanoethyl)-4-cyclohexyl-~{N}-methyl-benzamide
SMILES	C(#N)CCN(C(=O)c1ccc(cc1)C2CCCCC2)C
Canonical_SMILES	CN(C(=O)c1ccc(cc1)C1CCCCC1)CCC#N
InChI	1/C17H22N2O/c1-19(13-5-12-18)17(20)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,13H2,1H3
InChI_3D	1S/C17H22N2O/c1-19(13-5-12-18)17(20)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,13H2,1H3
AuxInfo	1/0/N:15,9,10,11,16,12,13,4,5,2,3,1,17,14,7,6,8,18,19,20/E:(3,4)(6,7)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;;s9;s9;s10;s11;s7s12s13;;s1;s16;t1;s8s15s17;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;/rC:.866,-5.25,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;1.7321,-1.75,0;.866,-4.25,0;.866,-3.25,0;.866,-6.25,0;.866,-2.25,0;-.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-.4927,3.6755,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;.366,-4.25,0;1.366,-4.25,0;.366,-3.25,0;1.366,-3.25,0;
Duplicates	CHEMBL5193122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193122.sdf