CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187545_p0 (2529467)

Formula C₂₄H₂₈N₂O₃

MW 392.5

InChIKey QKJWIRJHTUJVJH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

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 4.69

logP 4.9528

PSA 59.59

MR 118.361

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.17913

PM7_Total_Energy_ev -4583.30902

PM7_Electronic_Energy_ev -40934.49942

PM7_Dipole_Debye 5.77274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 400.59

PM7_COSMO_Volue_cubic_ang 502.16

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.569792408506429

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

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

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

InChI 1/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)

AuxInfo 1/1/N:21,15,19,20,22,24,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,26,25,27,29,28/E:(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s21;s10s17;s23s24;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;s24;s25;s26;/rC:0,1.0057,0;-1.7306,.9975,0;.868,1.5138,0;-2.6018,1.4989,0;.868,-.4978,0;-3.4672,-.0049,0;1.736,-.0012,0;;-1.732,-.0025,0;-2.5959,-.5063,0;1.7374,1.0057,0;-3.4746,1.0002,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;-.8653,-.5013,0;-3.4554,-2.7588,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7147,-5.7538,0;-4.3428,2.4989,0;-3.4525,-3.7588,0;-2.5822,-5.2563,0;-2.5909,-2.2563,0;-3.4496,-4.7588,0;-4.3229,-2.2613,0;2.6052,1.5109,0;-4.3413,1.4989,0;-.4338,1.2544,0;-1.2976,1.2475,0;.8678,2.0138,0;-2.6011,1.9989,0;.8677,-.9978,0;-3.8991,-.2568,0;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;-1.9634,-6.1875,0;-1.4659,-5.32,0;-1.281,-6.0025,0;-3.8428,2.4996,0;-4.8428,2.4982,0;-4.3435,2.9989,0;-2.9525,-3.7573,0;-3.9525,-3.7602,0;-2.8309,-5.69,0;-2.3334,-4.8225,0;-2.1571,-2.505,0;-3.8819,-5.01,0;

Duplicates CHEMBL5187545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p0.sdf

Formula	C₂₄H₂₈N₂O₃
MW	392.5
InChIKey	QKJWIRJHTUJVJH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
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	4.69
logP	4.9528
PSA	59.59
MR	118.361
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.17913
PM7_Total_Energy_ev	-4583.30902
PM7_Electronic_Energy_ev	-40934.49942
PM7_Dipole_Debye	5.77274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	400.59
PM7_COSMO_Volue_cubic_ang	502.16
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.569792408506429
OPENEYE_Name	~{N}-[2-[1-(2,2-dimethylchromen-6-yl)vinyl]-5-methoxy-phenyl]-2-(ethylamino)acetamide
SMILES	c1cc2c(cc1C(=C)c3ccc(cc3NC(=O)CNCC)OC)C=CC(O2)(C)C
Canonical_SMILES	CCNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)
AuxInfo	1/1/N:21,15,19,20,22,24,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,26,25,27,29,28/E:(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s21;s10s17;s23s24;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;s24;s25;s26;/rC:0,1.0057,0;-1.7306,.9975,0;.868,1.5138,0;-2.6018,1.4989,0;.868,-.4978,0;-3.4672,-.0049,0;1.736,-.0012,0;;-1.732,-.0025,0;-2.5959,-.5063,0;1.7374,1.0057,0;-3.4746,1.0002,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;-.8653,-.5013,0;-3.4554,-2.7588,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7147,-5.7538,0;-4.3428,2.4989,0;-3.4525,-3.7588,0;-2.5822,-5.2563,0;-2.5909,-2.2563,0;-3.4496,-4.7588,0;-4.3229,-2.2613,0;2.6052,1.5109,0;-4.3413,1.4989,0;-.4338,1.2544,0;-1.2976,1.2475,0;.8678,2.0138,0;-2.6011,1.9989,0;.8677,-.9978,0;-3.8991,-.2568,0;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;-1.9634,-6.1875,0;-1.4659,-5.32,0;-1.281,-6.0025,0;-3.8428,2.4996,0;-4.8428,2.4982,0;-4.3435,2.9989,0;-2.9525,-3.7573,0;-3.9525,-3.7602,0;-2.8309,-5.69,0;-2.3334,-4.8225,0;-2.1571,-2.505,0;-3.8819,-5.01,0;
Duplicates	CHEMBL5187545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p0.sdf