CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199258_p7 (2542217)

Formula C₂₂H₂₉N₂O₆

MW 417.48

InChIKey IEIGIRUMGYIRFT-ZCEBOMCQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 1.6441

PSA 90.69

MR 117.091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.60802

PM7_Total_Energy_ev -5229.4096

PM7_Electronic_Energy_ev -47756.99761

PM7_Dipole_Debye 8.33186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.088

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 406.87

PM7_COSMO_Volue_cubic_ang 509.55

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 11.088

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -7.3295

PM7_Electronigativity_ev 7.3295

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 7.146676899028868

OPENEYE_Name [2-[2-hydroxy-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)vinyl]anilino]-2-oxo-ethyl]-dimethyl-ammonium

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

Canonical_SMILES COc1ccc(c(c1O)NC(=O)C[NH+](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)/p+1/fC22H29N2O6/h23-24H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.9704,3.1275,0;3.6003,1.7626,0;-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;3.1029,2.6301,0;.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;3.7217,3.5613,0;4.4041,3.3762,0;4.2191,2.6938,0;4.0341,2.0113,0;3.1666,1.5139,0;3.8491,1.3288,0;-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;3.0392,3.7463,0;2.1673,1.7489,0;-.433,3.2604,0;2.6691,2.3814,0;

Duplicates CHEMBL5199258_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p7.sdf

Formula	C₂₂H₂₉N₂O₆
MW	417.48
InChIKey	IEIGIRUMGYIRFT-ZCEBOMCQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	1.6441
PSA	90.69
MR	117.091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.60802
PM7_Total_Energy_ev	-5229.4096
PM7_Electronic_Energy_ev	-47756.99761
PM7_Dipole_Debye	8.33186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.088
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	406.87
PM7_COSMO_Volue_cubic_ang	509.55
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	11.088
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-7.3295
PM7_Electronigativity_ev	7.3295
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	7.146676899028868
OPENEYE_Name	[2-[2-hydroxy-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)vinyl]anilino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1cc(c(c(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)C[NH+](C)C)O)OC
Canonical_SMILES	COc1ccc(c(c1O)NC(=O)C[NH+](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)/p+1/fC22H29N2O6/h23-24H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.9704,3.1275,0;3.6003,1.7626,0;-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;3.1029,2.6301,0;.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;3.7217,3.5613,0;4.4041,3.3762,0;4.2191,2.6938,0;4.0341,2.0113,0;3.1666,1.5139,0;3.8491,1.3288,0;-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;3.0392,3.7463,0;2.1673,1.7489,0;-.433,3.2604,0;2.6691,2.3814,0;
Duplicates	CHEMBL5199258_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199258_p7.sdf