CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188483_p7 (2530473)

Formula C₂₃H₂₇N₂O₄

MW 395.48

InChIKey RYXREOXQUZKEPA-WDDYDOCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.2029

PSA 84.43

MR 116.403

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.61907

PM7_Total_Energy_ev -4735.48585

PM7_Electronic_Energy_ev -43165.07327

PM7_Dipole_Debye 10.73152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.24

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 381.05

PM7_COSMO_Volue_cubic_ang 487.15

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 11.24

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -7.54

PM7_Electronigativity_ev 7.54

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 7.682648648648649

OPENEYE_Name [2-[5-methoxy-2-[1-(8-methoxy-2,2-dimethyl-chromen-5-yl)vinyl]anilino]-2-oxo-ethyl]ammonium

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

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH3+])C(=C)c1ccc(c2c1C=CC(O2)(C)C)OC

InChI 1/C23H26N2O4/c1-14(17-7-6-15(27-4)12-19(17)25-21(26)13-24)16-8-9-20(28-5)22-18(16)10-11-23(2,3)29-22/h6-12H,1,13,24H2,2-5H3,(H,25,26)/p+1/fC23H27N2O4/h24-25H/q+1

InChI_3D 1S/C23H26N2O4/c1-14(17-7-6-15(27-4)12-19(17)25-21(26)13-24)16-8-9-20(28-5)22-18(16)10-11-23(2,3)29-22/h6-12H,1,13,24H2,2-5H3,(H,25,26)/p+1

AuxInfo 1/1/N:15,19,20,21,22,4,2,1,3,13,14,5,23,16,11,7,8,6,9,12,17,10,18,24,25,26,28,29,27/E:(2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;;s7s8d15;;s14;s18;s18;;;s17;s23;s9s17;d17;s10s18;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;s24;s25;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;1.7329,-2.7483,0;.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;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;1.7326,-3.2483,0;2.166,-2.4985,0;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 CHEMBL5188483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188483_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188483_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188483_p7.sdf

Formula	C₂₃H₂₇N₂O₄
MW	395.48
InChIKey	RYXREOXQUZKEPA-WDDYDOCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.2029
PSA	84.43
MR	116.403
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.61907
PM7_Total_Energy_ev	-4735.48585
PM7_Electronic_Energy_ev	-43165.07327
PM7_Dipole_Debye	10.73152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.24
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	381.05
PM7_COSMO_Volue_cubic_ang	487.15
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	11.24
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-7.54
PM7_Electronigativity_ev	7.54
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	7.682648648648649
OPENEYE_Name	[2-[5-methoxy-2-[1-(8-methoxy-2,2-dimethyl-chromen-5-yl)vinyl]anilino]-2-oxo-ethyl]ammonium
SMILES	c1cc(c2c(c1C(=C)c3ccc(cc3NC(=O)C[NH3+])OC)C=CC(O2)(C)C)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH3+])C(=C)c1ccc(c2c1C=CC(O2)(C)C)OC
InChI	1/C23H26N2O4/c1-14(17-7-6-15(27-4)12-19(17)25-21(26)13-24)16-8-9-20(28-5)22-18(16)10-11-23(2,3)29-22/h6-12H,1,13,24H2,2-5H3,(H,25,26)/p+1/fC23H27N2O4/h24-25H/q+1
InChI_3D	1S/C23H26N2O4/c1-14(17-7-6-15(27-4)12-19(17)25-21(26)13-24)16-8-9-20(28-5)22-18(16)10-11-23(2,3)29-22/h6-12H,1,13,24H2,2-5H3,(H,25,26)/p+1
AuxInfo	1/1/N:15,19,20,21,22,4,2,1,3,13,14,5,23,16,11,7,8,6,9,12,17,10,18,24,25,26,28,29,27/E:(2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;;s7s8d15;;s14;s18;s18;;;s17;s23;s9s17;d17;s10s18;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;s24;s25;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;1.7329,-2.7483,0;.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;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;1.7326,-3.2483,0;2.166,-2.4985,0;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	CHEMBL5188483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188483_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188483_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188483_p7.sdf