CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196766_p0 (2539593)

Formula C₂₂H₂₄N₂O₅

MW 396.44

InChIKey URPDMTHWNDTRIA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.7895

PSA 99.88

MR 110.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.38723

PM7_Total_Energy_ev -4874.33039

PM7_Electronic_Energy_ev -40772.62498

PM7_Dipole_Debye 5.24671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 405.01

PM7_COSMO_Volue_cubic_ang 470.02

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.8321549540600945

OPENEYE_Name 2-amino-~{N}-[5-methoxy-2-(8-methoxy-2,2-dimethyl-chromene-5-carbonyl)phenyl]acetamide

SMILES c1cc(c2c(c1C(=O)c3ccc(cc3NC(=O)CN)OC)C=CC(O2)(C)C)OC

Canonical_SMILES NCC(=O)Nc1cc(OC)ccc1C(=O)c1ccc(c2c1C=CC(O2)(C)C)OC

InChI 1/C22H24N2O5/c1-22(2)10-9-15-14(7-8-18(28-4)21(15)29-22)20(26)16-6-5-13(27-3)11-17(16)24-19(25)12-23/h5-11H,12,23H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H24N2O5/c1-22(2)10-9-15-14(7-8-18(28-4)21(15)29-22)20(26)16-6-5-13(27-3)11-17(16)24-19(25)12-23/h5-11H,12,23H2,1-4H3,(H,24,25)

AuxInfo 1/1/N:18,19,20,21,4,2,1,3,13,14,5,22,11,7,6,8,9,12,16,15,10,17,23,24,26,25,28,29,27/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;s7s8;;s14;s17;s17;;;s16;s22;s9s16;d15;d16;s10s17;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8635,-2.2444,0;0,1.0057,0;-1.7343,-2.7465,0;-.8676,-4.2495,0;1.736,-.0012,0;.868,-.4978,0;.0008,-2.7473,0;.0032,-3.7474,0;1.7374,1.0057,0;-1.7408,-3.7516,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;.8671,-2.2478,0;.8706,-5.2466,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-3.4728,-3.7507,0;1.7335,3.0141,0;1.7371,-5.7458,0;2.6036,-6.245,0;.8697,-4.2466,0;1.7329,-2.7483,0;.005,-5.7474,0;2.6052,1.5109,0;-2.6071,-4.2512,0;.8676,2.5138,0;-.4327,-.2506,0;-.8625,-1.7444,0;-.4338,1.2544,0;-2.1665,-2.495,0;-.8664,-4.7495,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-3.7231,-4.1836,0;-3.9057,-3.5005,0;-3.2226,-3.3179,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;1.4875,-6.179,0;1.9867,-5.3125,0;2.604,-6.745,0;3.0364,-5.9946,0;1.3025,-3.9962,0;

Duplicates CHEMBL5196766_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p0.sdf

Formula	C₂₂H₂₄N₂O₅
MW	396.44
InChIKey	URPDMTHWNDTRIA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.7895
PSA	99.88
MR	110.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.38723
PM7_Total_Energy_ev	-4874.33039
PM7_Electronic_Energy_ev	-40772.62498
PM7_Dipole_Debye	5.24671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	405.01
PM7_COSMO_Volue_cubic_ang	470.02
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.8321549540600945
OPENEYE_Name	2-amino-~{N}-[5-methoxy-2-(8-methoxy-2,2-dimethyl-chromene-5-carbonyl)phenyl]acetamide
SMILES	c1cc(c2c(c1C(=O)c3ccc(cc3NC(=O)CN)OC)C=CC(O2)(C)C)OC
Canonical_SMILES	NCC(=O)Nc1cc(OC)ccc1C(=O)c1ccc(c2c1C=CC(O2)(C)C)OC
InChI	1/C22H24N2O5/c1-22(2)10-9-15-14(7-8-18(28-4)21(15)29-22)20(26)16-6-5-13(27-3)11-17(16)24-19(25)12-23/h5-11H,12,23H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H24N2O5/c1-22(2)10-9-15-14(7-8-18(28-4)21(15)29-22)20(26)16-6-5-13(27-3)11-17(16)24-19(25)12-23/h5-11H,12,23H2,1-4H3,(H,24,25)
AuxInfo	1/1/N:18,19,20,21,4,2,1,3,13,14,5,22,11,7,6,8,9,12,16,15,10,17,23,24,26,25,28,29,27/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;s7s8;;s14;s17;s17;;;s16;s22;s9s16;d15;d16;s10s17;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8635,-2.2444,0;0,1.0057,0;-1.7343,-2.7465,0;-.8676,-4.2495,0;1.736,-.0012,0;.868,-.4978,0;.0008,-2.7473,0;.0032,-3.7474,0;1.7374,1.0057,0;-1.7408,-3.7516,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;.8671,-2.2478,0;.8706,-5.2466,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-3.4728,-3.7507,0;1.7335,3.0141,0;1.7371,-5.7458,0;2.6036,-6.245,0;.8697,-4.2466,0;1.7329,-2.7483,0;.005,-5.7474,0;2.6052,1.5109,0;-2.6071,-4.2512,0;.8676,2.5138,0;-.4327,-.2506,0;-.8625,-1.7444,0;-.4338,1.2544,0;-2.1665,-2.495,0;-.8664,-4.7495,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-3.7231,-4.1836,0;-3.9057,-3.5005,0;-3.2226,-3.3179,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;1.4875,-6.179,0;1.9867,-5.3125,0;2.604,-6.745,0;3.0364,-5.9946,0;1.3025,-3.9962,0;
Duplicates	CHEMBL5196766_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p0.sdf