CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199258_p0 (2542216)

Formula C₂₂H₂₈N₂O₆

MW 416.47

InChIKey IEIGIRUMGYIRFT-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

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 2.91

logP 3.0612

PSA 89.49

MR 115.834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.09362

PM7_Total_Energy_ev -5221.7259

PM7_Electronic_Energy_ev -46930.73744

PM7_Dipole_Debye 3.08157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 402.83

PM7_COSMO_Volue_cubic_ang 509.33

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.4782460278660476

OPENEYE_Name 2-(dimethylamino)-~{N}-[2-hydroxy-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)vinyl]phenyl]acetamide

SMILES c1cc(c(c(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)CN(C)C)O)OC

Canonical_SMILES COc1ccc(c(c1O)NC(=O)CN(C)C)C(=C)c1cc(OC)c(c(c1)OC)OC

InChI 1/C22H28N2O6/c1-13(14-10-17(28-5)22(30-7)18(11-14)29-6)15-8-9-16(27-4)21(26)20(15)23-19(25)12-24(2)3/h8-11,26H,1,12H2,2-7H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H28N2O6/c1-13(14-10-17(28-5)22(30-7)18(11-14)29-6)15-8-9-16(27-4)21(26)20(15)23-19(25)12-24(2)3/h8-11,26H,1,12H2,2-7H3,(H,23,25)

AuxInfo 1/1/N:13,16,17,18,19,20,21,1,2,3,4,22,14,6,5,8,9,10,15,7,11,12,23,24,25,26,27,28,29,30/E:(2,3)(5,6)(10,11)(17,18)(28,29)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s3;d4;s7d8;d9s10;;s5s6d13;;;;;;;;s15;s7s15;s16s17s22;d15;s11;s8s18;s9s19;s10s20;s12s21;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;.8675,.4975,0;2.3803,-1.3797,0;.8675,1.5027,0;-.8675,1.5027,0;1.5106,-2.8811,0;3.2456,-2.8837,0;0,2.0104,0;2.3774,-3.3901,0;3.2485,.119,0;2.3818,-.3797,0;1.7379,3.0001,0;4.3375,3.4925,0;3.4759,4.995,0;-2.3886,3.3732,0;-.2214,-2.8735,0;4.1139,-4.3824,0;1.5092,-4.8888,0;2.6054,3.4976,0;1.735,2.0001,0;3.4729,3.995,0;.8734,3.5027,0;0,3.0104,0;-2.3856,2.3732,0;.6424,-3.3773,0;4.1124,-3.3824,0;2.376,-4.3901,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;3.2492,.619,0;3.6812,-.1316,0;4.0862,3.0602,0;4.5888,3.9247,0;4.7698,3.2412,0;3.9759,4.9935,0;2.9759,4.9965,0;3.4774,5.495,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.0305,-2.4416,0;-.4733,-3.3054,0;-.6533,-2.6216,0;3.6139,-4.3831,0;4.6139,-4.3816,0;4.1147,-4.8824,0;1.2598,-4.4555,0;1.7586,-5.3222,0;1.0758,-5.1382,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates CHEMBL5199258_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p0.sdf

Formula	C₂₂H₂₈N₂O₆
MW	416.47
InChIKey	IEIGIRUMGYIRFT-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
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	2.91
logP	3.0612
PSA	89.49
MR	115.834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.09362
PM7_Total_Energy_ev	-5221.7259
PM7_Electronic_Energy_ev	-46930.73744
PM7_Dipole_Debye	3.08157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	402.83
PM7_COSMO_Volue_cubic_ang	509.33
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.4782460278660476
OPENEYE_Name	2-(dimethylamino)-~{N}-[2-hydroxy-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)vinyl]phenyl]acetamide
SMILES	c1cc(c(c(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)CN(C)C)O)OC
Canonical_SMILES	COc1ccc(c(c1O)NC(=O)CN(C)C)C(=C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C22H28N2O6/c1-13(14-10-17(28-5)22(30-7)18(11-14)29-6)15-8-9-16(27-4)21(26)20(15)23-19(25)12-24(2)3/h8-11,26H,1,12H2,2-7H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H28N2O6/c1-13(14-10-17(28-5)22(30-7)18(11-14)29-6)15-8-9-16(27-4)21(26)20(15)23-19(25)12-24(2)3/h8-11,26H,1,12H2,2-7H3,(H,23,25)
AuxInfo	1/1/N:13,16,17,18,19,20,21,1,2,3,4,22,14,6,5,8,9,10,15,7,11,12,23,24,25,26,27,28,29,30/E:(2,3)(5,6)(10,11)(17,18)(28,29)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s3;d4;s7d8;d9s10;;s5s6d13;;;;;;;;s15;s7s15;s16s17s22;d15;s11;s8s18;s9s19;s10s20;s12s21;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;.8675,.4975,0;2.3803,-1.3797,0;.8675,1.5027,0;-.8675,1.5027,0;1.5106,-2.8811,0;3.2456,-2.8837,0;0,2.0104,0;2.3774,-3.3901,0;3.2485,.119,0;2.3818,-.3797,0;1.7379,3.0001,0;4.3375,3.4925,0;3.4759,4.995,0;-2.3886,3.3732,0;-.2214,-2.8735,0;4.1139,-4.3824,0;1.5092,-4.8888,0;2.6054,3.4976,0;1.735,2.0001,0;3.4729,3.995,0;.8734,3.5027,0;0,3.0104,0;-2.3856,2.3732,0;.6424,-3.3773,0;4.1124,-3.3824,0;2.376,-4.3901,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;3.2492,.619,0;3.6812,-.1316,0;4.0862,3.0602,0;4.5888,3.9247,0;4.7698,3.2412,0;3.9759,4.9935,0;2.9759,4.9965,0;3.4774,5.495,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.0305,-2.4416,0;-.4733,-3.3054,0;-.6533,-2.6216,0;3.6139,-4.3831,0;4.6139,-4.3816,0;4.1147,-4.8824,0;1.2598,-4.4555,0;1.7586,-5.3222,0;1.0758,-5.1382,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	CHEMBL5199258_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p0.sdf