CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112446 (13649)

Formula C₂₂H₂₆N₂O₃

MW 366.46

InChIKey QUTIXALGBQKSDN-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.4117

PSA 75.27

MR 107.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.54006

PM7_Total_Energy_ev -4312.19584

PM7_Electronic_Energy_ev -31603.38775

PM7_Dipole_Debye 4.50967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 433.34

PM7_COSMO_Volue_cubic_ang 464.3

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.588559735036669

OPENEYE_Name ~{N}-methyl-2-oxo-~{N}'-(3-phenylphenyl)nonanediamide

SMILES c1ccc(cc1)c2cccc(c2)NC(=O)CCCCCCC(=O)C(=O)NC

Canonical_SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1cccc(c1)c1ccccc1

InChI 1/C22H26N2O3/c1-23-22(27)20(25)14-7-2-3-8-15-21(26)24-19-13-9-12-18(16-19)17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3,(H,23,27)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H26N2O3/c1-23-22(27)20(25)14-7-2-3-8-15-21(26)24-19-13-9-12-18(16-19)17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3,(H,23,27)(H,24,26)

AuxInfo 1/1/N:16,21,22,1,2,3,19,20,4,5,6,7,8,17,18,9,10,11,12,13,15,14,24,23,25,27,26/E:(5,6)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;s13;;;s13;s15;s17;s18;s19;s20s21;s12s15;s14s16;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;7.7952,9.5294,0;8.662,9.0307,0;1.7381,6.0207,0;10.394,9.0332,0;6.9299,9.0282,0;2.6034,6.5219,0;6.0646,8.5269,0;3.4687,7.0232,0;5.1993,8.0257,0;4.334,7.5244,0;1.7396,5.0207,0;9.5273,9.532,0;7.7938,10.5294,0;8.6634,8.0307,0;.8714,6.5194,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;10.6434,9.4666,0;10.1446,8.5998,0;10.8274,8.7838,0;7.1805,8.5955,0;6.6793,9.4608,0;2.3528,6.9546,0;2.854,6.0893,0;6.3152,8.0943,0;5.814,8.9596,0;3.2181,7.4558,0;3.7193,6.5905,0;5.4499,7.593,0;4.9487,8.4583,0;4.0834,7.9571,0;4.5846,7.0918,0;2.1729,4.7713,0;9.5265,10.032,0;

Duplicates CHEMBL112446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112446.sdf

Formula	C₂₂H₂₆N₂O₃
MW	366.46
InChIKey	QUTIXALGBQKSDN-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.4117
PSA	75.27
MR	107.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.54006
PM7_Total_Energy_ev	-4312.19584
PM7_Electronic_Energy_ev	-31603.38775
PM7_Dipole_Debye	4.50967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	433.34
PM7_COSMO_Volue_cubic_ang	464.3
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.588559735036669
OPENEYE_Name	~{N}-methyl-2-oxo-~{N}'-(3-phenylphenyl)nonanediamide
SMILES	c1ccc(cc1)c2cccc(c2)NC(=O)CCCCCCC(=O)C(=O)NC
Canonical_SMILES	CNC(=O)C(=O)CCCCCCC(=O)Nc1cccc(c1)c1ccccc1
InChI	1/C22H26N2O3/c1-23-22(27)20(25)14-7-2-3-8-15-21(26)24-19-13-9-12-18(16-19)17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3,(H,23,27)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H26N2O3/c1-23-22(27)20(25)14-7-2-3-8-15-21(26)24-19-13-9-12-18(16-19)17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3,(H,23,27)(H,24,26)
AuxInfo	1/1/N:16,21,22,1,2,3,19,20,4,5,6,7,8,17,18,9,10,11,12,13,15,14,24,23,25,27,26/E:(5,6)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;s13;;;s13;s15;s17;s18;s19;s20s21;s12s15;s14s16;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;7.7952,9.5294,0;8.662,9.0307,0;1.7381,6.0207,0;10.394,9.0332,0;6.9299,9.0282,0;2.6034,6.5219,0;6.0646,8.5269,0;3.4687,7.0232,0;5.1993,8.0257,0;4.334,7.5244,0;1.7396,5.0207,0;9.5273,9.532,0;7.7938,10.5294,0;8.6634,8.0307,0;.8714,6.5194,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;10.6434,9.4666,0;10.1446,8.5998,0;10.8274,8.7838,0;7.1805,8.5955,0;6.6793,9.4608,0;2.3528,6.9546,0;2.854,6.0893,0;6.3152,8.0943,0;5.814,8.9596,0;3.2181,7.4558,0;3.7193,6.5905,0;5.4499,7.593,0;4.9487,8.4583,0;4.0834,7.9571,0;4.5846,7.0918,0;2.1729,4.7713,0;9.5265,10.032,0;
Duplicates	CHEMBL112446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112446.sdf