CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186959_p0 (2528841)

Formula C₂₃H₂₆N₂O₃

MW 378.47

InChIKey JOLJORDUUMDYPI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.5627

PSA 59.59

MR 113.554

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.98588

PM7_Total_Energy_ev -4433.32418

PM7_Electronic_Energy_ev -38507.48825

PM7_Dipole_Debye 5.71947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 388.34

PM7_COSMO_Volue_cubic_ang 477.69

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.5948883507203178

OPENEYE_Name ~{N}-[2-[1-(2,2-dimethylchromen-6-yl)vinyl]-5-methoxy-phenyl]-2-(methylamino)acetamide

SMILES c1cc2c(cc1C(=C)c3ccc(cc3NC(=O)CNC)OC)C=CC(O2)(C)C

Canonical_SMILES CNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)

AuxInfo 1/1/N:15,19,20,21,22,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,25,24,26,28,27/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s10s17;s21s23;d17;s11s18;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:0,1.0057,0;-2.3807,1.3716,0;.868,1.5138,0;-3.2519,1.8729,0;.868,-.4978,0;-4.1172,.3691,0;1.736,-.0012,0;;-2.3821,.3716,0;-3.246,-.1322,0;1.7374,1.0057,0;-4.1246,1.3742,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;-.8653,-.5013,0;-4.1077,-1.6347,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.2344,-4.1322,0;-4.9928,2.873,0;-4.1048,-2.6347,0;-3.2431,-1.1322,0;-4.1019,-3.6347,0;-4.9751,-1.1372,0;2.6052,1.5109,0;-4.9914,1.873,0;-.4338,1.2544,0;-1.9476,1.6216,0;.8678,2.0138,0;-3.2512,2.3729,0;.8677,-.9978,0;-4.5491,.1172,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2965,-1.7519,0;-.4305,-1.7506,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.4831,-4.5659,0;-2.9856,-3.6985,0;-2.8007,-4.3809,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;-4.6048,-2.6362,0;-3.6048,-2.6333,0;-2.8093,-1.381,0;-4.5342,-3.886,0;

Duplicates CHEMBL5186959_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p0.sdf

Formula	C₂₃H₂₆N₂O₃
MW	378.47
InChIKey	JOLJORDUUMDYPI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.5627
PSA	59.59
MR	113.554
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.98588
PM7_Total_Energy_ev	-4433.32418
PM7_Electronic_Energy_ev	-38507.48825
PM7_Dipole_Debye	5.71947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	388.34
PM7_COSMO_Volue_cubic_ang	477.69
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.5948883507203178
OPENEYE_Name	~{N}-[2-[1-(2,2-dimethylchromen-6-yl)vinyl]-5-methoxy-phenyl]-2-(methylamino)acetamide
SMILES	c1cc2c(cc1C(=C)c3ccc(cc3NC(=O)CNC)OC)C=CC(O2)(C)C
Canonical_SMILES	CNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)
AuxInfo	1/1/N:15,19,20,21,22,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,25,24,26,28,27/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s10s17;s21s23;d17;s11s18;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:0,1.0057,0;-2.3807,1.3716,0;.868,1.5138,0;-3.2519,1.8729,0;.868,-.4978,0;-4.1172,.3691,0;1.736,-.0012,0;;-2.3821,.3716,0;-3.246,-.1322,0;1.7374,1.0057,0;-4.1246,1.3742,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;-.8653,-.5013,0;-4.1077,-1.6347,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.2344,-4.1322,0;-4.9928,2.873,0;-4.1048,-2.6347,0;-3.2431,-1.1322,0;-4.1019,-3.6347,0;-4.9751,-1.1372,0;2.6052,1.5109,0;-4.9914,1.873,0;-.4338,1.2544,0;-1.9476,1.6216,0;.8678,2.0138,0;-3.2512,2.3729,0;.8677,-.9978,0;-4.5491,.1172,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2965,-1.7519,0;-.4305,-1.7506,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.4831,-4.5659,0;-2.9856,-3.6985,0;-2.8007,-4.3809,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;-4.6048,-2.6362,0;-3.6048,-2.6333,0;-2.8093,-1.381,0;-4.5342,-3.886,0;
Duplicates	CHEMBL5186959_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p0.sdf