CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194213 (2536802)

Formula C₂₃H₂₅NO₅

MW 395.45

InChIKey HGQVGLUPGLHETK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.9533

PSA 77.02

MR 113.6

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.341

PM7_Total_Energy_ev -4824.18354

PM7_Electronic_Energy_ev -42177.87913

PM7_Dipole_Debye 4.03903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 391.12

PM7_COSMO_Volue_cubic_ang 484.05

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.433805982700625

OPENEYE_Name 2-hydroxy-~{N}-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]phenyl]acetamide

SMILES c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)CO)OC

Canonical_SMILES OCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC

InChI 1/C23H25NO5/c1-14(16-7-6-15(27-4)12-19(16)24-21(26)13-25)17-8-9-20(28-5)18-10-11-23(2,3)29-22(17)18/h6-12,25H,1,13H2,2-5H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H25NO5/c1-14(16-7-6-15(27-4)12-19(16)24-21(26)13-25)17-8-9-20(28-5)18-10-11-23(2,3)29-22(17)18/h6-12,25H,1,13H2,2-5H3,(H,24,26)

AuxInfo 1/1/N:15,19,20,21,22,3,1,2,4,13,14,5,23,16,11,7,8,6,9,12,17,10,18,24,27,25,28,29,26/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;;s7s8d15;;s14;s18;s18;;;s17;s9s17;d17;s10s18;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;/rC:-1.5126,2.8854,0;0,1.0057,0;-2.3833,3.3877,0;;-1.5164,4.8906,0;1.736,-.0012,0;-.6482,3.3883,0;.868,1.5138,0;-.6457,4.3883,0;1.7374,1.0057,0;-2.3896,4.3929,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7335,3.0141,0;.8676,2.5138,0;.222,5.8873,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-3.2562,5.8926,0;.0012,-1.9973,0;1.0886,6.3864,0;.2209,4.8873,0;-.6435,6.3883,0;2.6052,1.5109,0;1.9552,6.8854,0;-3.2558,4.8926,0;.8675,-1.4978,0;-1.5117,2.3854,0;-.4338,1.2544,0;-2.8155,3.1363,0;-.4327,-.2506,0;-1.5151,5.3906,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1666,2.7643,0;1.7333,3.5141,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;-2.7562,5.8927,0;-3.7562,5.8924,0;-3.2563,6.3926,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;.8391,6.8197,0;1.3381,5.9531,0;.6537,4.6369,0;1.9557,7.3854,0;

Duplicates CHEMBL5194213

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194213.sdf

Formula	C₂₃H₂₅NO₅
MW	395.45
InChIKey	HGQVGLUPGLHETK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.9533
PSA	77.02
MR	113.6
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.341
PM7_Total_Energy_ev	-4824.18354
PM7_Electronic_Energy_ev	-42177.87913
PM7_Dipole_Debye	4.03903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	391.12
PM7_COSMO_Volue_cubic_ang	484.05
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.433805982700625
OPENEYE_Name	2-hydroxy-~{N}-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]phenyl]acetamide
SMILES	c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)CO)OC
Canonical_SMILES	OCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC
InChI	1/C23H25NO5/c1-14(16-7-6-15(27-4)12-19(16)24-21(26)13-25)17-8-9-20(28-5)18-10-11-23(2,3)29-22(17)18/h6-12,25H,1,13H2,2-5H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H25NO5/c1-14(16-7-6-15(27-4)12-19(16)24-21(26)13-25)17-8-9-20(28-5)18-10-11-23(2,3)29-22(17)18/h6-12,25H,1,13H2,2-5H3,(H,24,26)
AuxInfo	1/1/N:15,19,20,21,22,3,1,2,4,13,14,5,23,16,11,7,8,6,9,12,17,10,18,24,27,25,28,29,26/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;;s7s8d15;;s14;s18;s18;;;s17;s9s17;d17;s10s18;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;/rC:-1.5126,2.8854,0;0,1.0057,0;-2.3833,3.3877,0;;-1.5164,4.8906,0;1.736,-.0012,0;-.6482,3.3883,0;.868,1.5138,0;-.6457,4.3883,0;1.7374,1.0057,0;-2.3896,4.3929,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7335,3.0141,0;.8676,2.5138,0;.222,5.8873,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-3.2562,5.8926,0;.0012,-1.9973,0;1.0886,6.3864,0;.2209,4.8873,0;-.6435,6.3883,0;2.6052,1.5109,0;1.9552,6.8854,0;-3.2558,4.8926,0;.8675,-1.4978,0;-1.5117,2.3854,0;-.4338,1.2544,0;-2.8155,3.1363,0;-.4327,-.2506,0;-1.5151,5.3906,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1666,2.7643,0;1.7333,3.5141,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;-2.7562,5.8927,0;-3.7562,5.8924,0;-3.2563,6.3926,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;.8391,6.8197,0;1.3381,5.9531,0;.6537,4.6369,0;1.9557,7.3854,0;
Duplicates	CHEMBL5194213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194213.sdf