CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196766_p7 (2539594)

Formula C₂₂H₂₅N₂O₅

MW 397.45

InChIKey URPDMTHWNDTRIA-OPDRNNHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.3724

PSA 101.5

MR 111.699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.14734

PM7_Total_Energy_ev -4881.16584

PM7_Electronic_Energy_ev -41031.61697

PM7_Dipole_Debye 23.86251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.46

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 408.52

PM7_COSMO_Volue_cubic_ang 471.95

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 10.46

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -7.218

PM7_Electronigativity_ev 7.218

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 8.035090067859347

OPENEYE_Name [2-[5-methoxy-2-(8-methoxy-2,2-dimethyl-chromene-5-carbonyl)anilino]-2-oxo-ethyl]ammonium

SMILES c1cc(c2c(c1C(=O)c3ccc(cc3NC(=O)C[NH3+])OC)C=CC(O2)(C)C)OC

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH3+])C(=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)/p+1/fC22H25N2O5/h23-24H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;1.5205,-5.621,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-3.4728,-3.7507,0;1.7335,3.0141,0;.6549,-6.1218,0;-.2106,-6.6226,0;1.5195,-4.621,0;1.7329,-2.7483,0;2.387,-6.1202,0;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;.9053,-6.5546,0;.4045,-5.689,0;.0398,-7.0554,0;-.4611,-6.1898,0;1.9523,-4.3706,0;-.6434,-6.873,0;

Duplicates CHEMBL5196766_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p7.sdf

Formula	C₂₂H₂₅N₂O₅
MW	397.45
InChIKey	URPDMTHWNDTRIA-OPDRNNHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.3724
PSA	101.5
MR	111.699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.14734
PM7_Total_Energy_ev	-4881.16584
PM7_Electronic_Energy_ev	-41031.61697
PM7_Dipole_Debye	23.86251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.46
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	408.52
PM7_COSMO_Volue_cubic_ang	471.95
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	10.46
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-7.218
PM7_Electronigativity_ev	7.218
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	8.035090067859347
OPENEYE_Name	[2-[5-methoxy-2-(8-methoxy-2,2-dimethyl-chromene-5-carbonyl)anilino]-2-oxo-ethyl]ammonium
SMILES	c1cc(c2c(c1C(=O)c3ccc(cc3NC(=O)C[NH3+])OC)C=CC(O2)(C)C)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH3+])C(=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)/p+1/fC22H25N2O5/h23-24H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;1.5205,-5.621,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-3.4728,-3.7507,0;1.7335,3.0141,0;.6549,-6.1218,0;-.2106,-6.6226,0;1.5195,-4.621,0;1.7329,-2.7483,0;2.387,-6.1202,0;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;.9053,-6.5546,0;.4045,-5.689,0;.0398,-7.0554,0;-.4611,-6.1898,0;1.9523,-4.3706,0;-.6434,-6.873,0;
Duplicates	CHEMBL5196766_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196766_p7.sdf