CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195490_p7 (2538216)

Formula C₂₁H₂₇N₂O₆

MW 403.45

InChIKey IAZCRWZZALFMPT-CLGUAHLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 1.108

PSA 87.53

MR 110.365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.19205

PM7_Total_Energy_ev -5079.9808

PM7_Electronic_Energy_ev -41925.64825

PM7_Dipole_Debye 22.30802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 429.55

PM7_COSMO_Volue_cubic_ang 481.4

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -7.5395

PM7_Electronigativity_ev 7.5395

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 8.246635753663137

OPENEYE_Name [2-[5-methoxy-2-(3,4,5-trimethoxybenzoyl)anilino]-2-oxo-ethyl]-dimethyl-ammonium

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

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH+](C)C)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)/p+1/fC21H27N2O6/h22-23H/q+1

InChI_3D 1S/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)/p+1

AuxInfo 1/1/N:15,16,17,18,19,20,2,1,3,4,5,21,7,9,6,8,10,11,14,13,12,22,23,25,24,26,27,28,29/E:(1,2)(4,5)(9,10)(17,18)(27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s6s7;;;;;;;;s14;s8s14;s15s16s21;d13;d14;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;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;0,-1.75,0;3.2485,.119,0;4.2514,2.1176,0;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;.866,-2.25,0;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;4.2507,1.6176,0;4.2521,2.6176,0;4.7514,2.1169,0;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;

Duplicates CHEMBL5195490_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p7.sdf

Formula	C₂₁H₂₇N₂O₆
MW	403.45
InChIKey	IAZCRWZZALFMPT-CLGUAHLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	1.108
PSA	87.53
MR	110.365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.19205
PM7_Total_Energy_ev	-5079.9808
PM7_Electronic_Energy_ev	-41925.64825
PM7_Dipole_Debye	22.30802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	429.55
PM7_COSMO_Volue_cubic_ang	481.4
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-7.5395
PM7_Electronigativity_ev	7.5395
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	8.246635753663137
OPENEYE_Name	[2-[5-methoxy-2-(3,4,5-trimethoxybenzoyl)anilino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1C(=O)c2cc(c(c(c2)OC)OC)OC)NC(=O)C[NH+](C)C)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH+](C)C)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)/p+1/fC21H27N2O6/h22-23H/q+1
InChI_3D	1S/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)/p+1
AuxInfo	1/1/N:15,16,17,18,19,20,2,1,3,4,5,21,7,9,6,8,10,11,14,13,12,22,23,25,24,26,27,28,29/E:(1,2)(4,5)(9,10)(17,18)(27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s6s7;;;;;;;;s14;s8s14;s15s16s21;d13;d14;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;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;0,-1.75,0;3.2485,.119,0;4.2514,2.1176,0;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;.866,-2.25,0;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;4.2507,1.6176,0;4.2521,2.6176,0;4.7514,2.1169,0;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;
Duplicates	CHEMBL5195490_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p7.sdf