CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188567_p7 (2530551)

Formula C₂₁H₂₇N₂O₅

MW 387.45

InChIKey UAJDVLHWHQCXTN-SRMULBKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 1.9872

PSA 82.63

MR 110.167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.8212

PM7_Total_Energy_ev -4784.57554

PM7_Electronic_Energy_ev -42412.46192

PM7_Dipole_Debye 9.49414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.228

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 385.38

PM7_COSMO_Volue_cubic_ang 472.01

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 11.228

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -7.496

PM7_Electronigativity_ev 7.496

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 7.528137191854234

OPENEYE_Name [2-[5-methoxy-2-[1-(3,4,5-trimethoxyphenyl)vinyl]anilino]-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(cc(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)C[NH2+]C)OC

Canonical_SMILES C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1cc(OC)c(c(c1)OC)OC

InChI 1/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)/p+1/fC21H27N2O5/h22-23H/q+1

InChI_3D 1S/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)/p+1

AuxInfo 1/1/N:13,16,17,18,19,20,2,1,3,4,5,21,14,7,9,6,8,10,11,15,12,23,22,24,25,26,27,28/E:(4,5)(9,10)(18,19)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;;s6s7d13;;;;;;;s15;s8s15;s16s21;d15;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7306,-1.7475,0;-.8631,-3.25,0;.8675,1.5027,0;;-.866,-2.25,0;.8675,.4975,0;0,2.0104,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;-2.6071,-3.2552,0;.866,-2.25,0;0,-1.75,0;3.2485,.119,0;3.2529,3.119,0;-.866,3.5104,0;-3.4627,-.7475,0;-2.5952,-5.2552,0;-4.3391,-3.2552,0;3.25,1.119,0;2.3818,-.3797,0;3.2514,2.119,0;4.1138,-.3822,0;0,3.0104,0;-3.4657,-1.7475,0;-1.7307,-4.7526,0;-3.4731,-3.7552,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;1.3012,1.7514,0;.866,-2.75,0;1.299,-2,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9627,-.7461,0;-2.9628,-.749,0;-3.4613,-.2475,0;-2.8465,-4.8229,0;-2.344,-5.6874,0;-3.0275,-5.5065,0;-4.5891,-3.6882,0;-4.0891,-2.8222,0;-4.7721,-3.0052,0;3.75,1.1183,0;2.75,1.1198,0;2.381,-.8797,0;2.7514,2.1198,0;3.7514,2.1183,0;

Duplicates CHEMBL5188567_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p7.sdf

Formula	C₂₁H₂₇N₂O₅
MW	387.45
InChIKey	UAJDVLHWHQCXTN-SRMULBKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	1.9872
PSA	82.63
MR	110.167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.8212
PM7_Total_Energy_ev	-4784.57554
PM7_Electronic_Energy_ev	-42412.46192
PM7_Dipole_Debye	9.49414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.228
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	385.38
PM7_COSMO_Volue_cubic_ang	472.01
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	11.228
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-7.496
PM7_Electronigativity_ev	7.496
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	7.528137191854234
OPENEYE_Name	[2-[5-methoxy-2-[1-(3,4,5-trimethoxyphenyl)vinyl]anilino]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)C[NH2+]C)OC
Canonical_SMILES	C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)/p+1/fC21H27N2O5/h22-23H/q+1
InChI_3D	1S/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)/p+1
AuxInfo	1/1/N:13,16,17,18,19,20,2,1,3,4,5,21,14,7,9,6,8,10,11,15,12,23,22,24,25,26,27,28/E:(4,5)(9,10)(18,19)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;;s6s7d13;;;;;;;s15;s8s15;s16s21;d15;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7306,-1.7475,0;-.8631,-3.25,0;.8675,1.5027,0;;-.866,-2.25,0;.8675,.4975,0;0,2.0104,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;-2.6071,-3.2552,0;.866,-2.25,0;0,-1.75,0;3.2485,.119,0;3.2529,3.119,0;-.866,3.5104,0;-3.4627,-.7475,0;-2.5952,-5.2552,0;-4.3391,-3.2552,0;3.25,1.119,0;2.3818,-.3797,0;3.2514,2.119,0;4.1138,-.3822,0;0,3.0104,0;-3.4657,-1.7475,0;-1.7307,-4.7526,0;-3.4731,-3.7552,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;1.3012,1.7514,0;.866,-2.75,0;1.299,-2,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9627,-.7461,0;-2.9628,-.749,0;-3.4613,-.2475,0;-2.8465,-4.8229,0;-2.344,-5.6874,0;-3.0275,-5.5065,0;-4.5891,-3.6882,0;-4.0891,-2.8222,0;-4.7721,-3.0052,0;3.75,1.1183,0;2.75,1.1198,0;2.381,-.8797,0;2.7514,2.1198,0;3.7514,2.1183,0;
Duplicates	CHEMBL5188567_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p7.sdf