CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199022 (2541970)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey IOGUGHWKCQSASK-VRGMUVNCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.4307

PSA 72.19

MR 78.8466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.51612

PM7_Total_Energy_ev -3226.7411

PM7_Electronic_Energy_ev -22755.76668

PM7_Dipole_Debye 2.09431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 315.59

PM7_COSMO_Volue_cubic_ang 349.44

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.5602842068521103

OPENEYE_Name ~{N}-(3-amino-3-oxo-propyl)-4-cyclohexyl-benzamide

SMILES c1cc(ccc1C(=O)NCCC(=O)N)C2CCCCC2

Canonical_SMILES O=C(c1ccc(cc1)C1CCCCC1)NCCC(=O)N

InChI 1/C16H22N2O2/c17-15(19)10-11-18-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H2,17,19)(H,18,20)/f/h18H,17H2

InChI_3D 1S/C16H22N2O2/c17-15(19)10-11-18-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H2,17,19)(H,18,20)

AuxInfo 1/1/N:9,10,11,12,13,3,4,1,2,15,16,14,6,5,8,7,17,18,20,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;s6s12s13;s8;s15;s8;s7s16;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;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;.866,-3.5,0;.866,-2.5,0;1.7321,-5,0;.866,-1.5,0;-.866,-1.5,0;0,-5,0;-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;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;2.1651,-4.75,0;1.7321,-5.5,0;1.299,-1.25,0;

Duplicates CHEMBL5199022

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199022.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	IOGUGHWKCQSASK-VRGMUVNCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.4307
PSA	72.19
MR	78.8466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.51612
PM7_Total_Energy_ev	-3226.7411
PM7_Electronic_Energy_ev	-22755.76668
PM7_Dipole_Debye	2.09431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	315.59
PM7_COSMO_Volue_cubic_ang	349.44
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.5602842068521103
OPENEYE_Name	~{N}-(3-amino-3-oxo-propyl)-4-cyclohexyl-benzamide
SMILES	c1cc(ccc1C(=O)NCCC(=O)N)C2CCCCC2
Canonical_SMILES	O=C(c1ccc(cc1)C1CCCCC1)NCCC(=O)N
InChI	1/C16H22N2O2/c17-15(19)10-11-18-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H2,17,19)(H,18,20)/f/h18H,17H2
InChI_3D	1S/C16H22N2O2/c17-15(19)10-11-18-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H2,17,19)(H,18,20)
AuxInfo	1/1/N:9,10,11,12,13,3,4,1,2,15,16,14,6,5,8,7,17,18,20,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;s6s12s13;s8;s15;s8;s7s16;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;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;.866,-3.5,0;.866,-2.5,0;1.7321,-5,0;.866,-1.5,0;-.866,-1.5,0;0,-5,0;-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;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;2.1651,-4.75,0;1.7321,-5.5,0;1.299,-1.25,0;
Duplicates	CHEMBL5199022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199022.sdf