CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196807_p7 (2539638)

Formula C₂₃H₂₇N₂O₄

MW 395.48

InChIKey GLJBKNRZMDIIAG-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 3.65

logP 3.2029

PSA 84.43

MR 116.403

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.1669

PM7_Total_Energy_ev -4735.47069

PM7_Electronic_Energy_ev -42551.81881

PM7_Dipole_Debye 19.27195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.791

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 396.55

PM7_COSMO_Volue_cubic_ang 489.49

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 10.791

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 7.956669007901668

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

SMILES c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH3+])OC

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH3+])C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC

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

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

AuxInfo 1/1/N:15,19,20,21,22,3,1,2,4,13,14,5,23,16,11,7,8,6,9,12,17,10,18,24,25,26,28,29,27/E:(2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;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:-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;1.9552,6.8854,0;.2209,4.8873,0;-.6435,6.3883,0;2.6052,1.5109,0;-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;1.7056,7.3187,0;2.2047,6.4522,0;.6537,4.6369,0;2.3885,7.135,0;

Duplicates CHEMBL5196807_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196807_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196807_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196807_p7.sdf

Formula	C₂₃H₂₇N₂O₄
MW	395.48
InChIKey	GLJBKNRZMDIIAG-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	3.65
logP	3.2029
PSA	84.43
MR	116.403
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.1669
PM7_Total_Energy_ev	-4735.47069
PM7_Electronic_Energy_ev	-42551.81881
PM7_Dipole_Debye	19.27195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.791
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	396.55
PM7_COSMO_Volue_cubic_ang	489.49
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	10.791
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	7.956669007901668
OPENEYE_Name	[2-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]anilino]-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH3+])OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH3+])C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC
InChI	1/C23H26N2O4/c1-14(16-7-6-15(27-4)12-19(16)25-21(26)13-24)17-8-9-20(28-5)18-10-11-23(2,3)29-22(17)18/h6-12H,1,13,24H2,2-5H3,(H,25,26)/p+1/fC23H27N2O4/h24-25H/q+1
InChI_3D	1S/C23H26N2O4/c1-14(16-7-6-15(27-4)12-19(16)25-21(26)13-24)17-8-9-20(28-5)18-10-11-23(2,3)29-22(17)18/h6-12H,1,13,24H2,2-5H3,(H,25,26)/p+1
AuxInfo	1/1/N:15,19,20,21,22,3,1,2,4,13,14,5,23,16,11,7,8,6,9,12,17,10,18,24,25,26,28,29,27/E:(2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;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:-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;1.9552,6.8854,0;.2209,4.8873,0;-.6435,6.3883,0;2.6052,1.5109,0;-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;1.7056,7.3187,0;2.2047,6.4522,0;.6537,4.6369,0;2.3885,7.135,0;
Duplicates	CHEMBL5196807_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196807_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196807_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196807_p7.sdf