CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189162 (2531214)

Formula C₂₁H₂₅NO₇

MW 403.43

InChIKey OMDFYXDJPXEFOO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

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 2.65

logP 3.146

PSA 95.48

MR 109.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.29704

PM7_Total_Energy_ev -5167.42365

PM7_Electronic_Energy_ev -44090.923

PM7_Dipole_Debye 3.83228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 394.83

PM7_COSMO_Volue_cubic_ang 485.73

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.3323721945137157

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

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

Canonical_SMILES COCC(=O)Nc1c(ccc(c1O)OC)C(=C)c1cc(OC)c(c(c1)OC)OC

InChI 1/C21H25NO7/c1-12(13-9-16(27-4)21(29-6)17(10-13)28-5)14-7-8-15(26-3)20(24)19(14)22-18(23)11-25-2/h7-10,24H,1,11H2,2-6H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H25NO7/c1-12(13-9-16(27-4)21(29-6)17(10-13)28-5)14-7-8-15(26-3)20(24)19(14)22-18(23)11-25-2/h7-10,24H,1,11H2,2-6H3,(H,22,23)

AuxInfo 1/1/N:13,20,16,17,18,19,1,2,3,4,21,14,6,5,8,9,10,15,7,11,12,22,23,24,29,25,26,27,28/E:(4,5)(9,10)(16,17)(27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s3;d4;s7d8;d9s10;;s5s6d13;;;;;;;s15;s7s15;d15;s11;s8s16;s9s17;s10s18;s12s19;s20s21;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;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;-2.3886,3.3732,0;-.2214,-2.8735,0;4.1139,-4.3824,0;1.5092,-4.8888,0;4.3404,4.4925,0;2.6054,3.4976,0;1.735,2.0001,0;.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;3.4729,3.995,0;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;-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;4.0917,4.9262,0;4.5892,4.0587,0;4.7742,4.7412,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates CHEMBL5189162

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189162.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189162.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189162.sdf

Formula	C₂₁H₂₅NO₇
MW	403.43
InChIKey	OMDFYXDJPXEFOO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
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	2.65
logP	3.146
PSA	95.48
MR	109.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.29704
PM7_Total_Energy_ev	-5167.42365
PM7_Electronic_Energy_ev	-44090.923
PM7_Dipole_Debye	3.83228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	394.83
PM7_COSMO_Volue_cubic_ang	485.73
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.3323721945137157
OPENEYE_Name	~{N}-[2-hydroxy-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)vinyl]phenyl]-2-methoxy-acetamide
SMILES	c1cc(c(c(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)COC)O)OC
Canonical_SMILES	COCC(=O)Nc1c(ccc(c1O)OC)C(=C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C21H25NO7/c1-12(13-9-16(27-4)21(29-6)17(10-13)28-5)14-7-8-15(26-3)20(24)19(14)22-18(23)11-25-2/h7-10,24H,1,11H2,2-6H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H25NO7/c1-12(13-9-16(27-4)21(29-6)17(10-13)28-5)14-7-8-15(26-3)20(24)19(14)22-18(23)11-25-2/h7-10,24H,1,11H2,2-6H3,(H,22,23)
AuxInfo	1/1/N:13,20,16,17,18,19,1,2,3,4,21,14,6,5,8,9,10,15,7,11,12,22,23,24,29,25,26,27,28/E:(4,5)(9,10)(16,17)(27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s3;d4;s7d8;d9s10;;s5s6d13;;;;;;;s15;s7s15;d15;s11;s8s16;s9s17;s10s18;s12s19;s20s21;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;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;-2.3886,3.3732,0;-.2214,-2.8735,0;4.1139,-4.3824,0;1.5092,-4.8888,0;4.3404,4.4925,0;2.6054,3.4976,0;1.735,2.0001,0;.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;3.4729,3.995,0;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;-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;4.0917,4.9262,0;4.5892,4.0587,0;4.7742,4.7412,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	CHEMBL5189162
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189162.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189162.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189162.sdf