CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188659 (2530648)

Formula C₂₀H₂₃NO₇

MW 389.4

InChIKey JEOLEZUCXVAHPP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.4919

PSA 106.48

MR 104.486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.61361

PM7_Total_Energy_ev -5017.93402

PM7_Electronic_Energy_ev -41084.49691

PM7_Dipole_Debye 4.30021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 385.57

PM7_COSMO_Volue_cubic_ang 460.79

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 2.609880944950693

OPENEYE_Name 2-hydroxy-~{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)CO)O)OC

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

InChI 1/C20H23NO7/c1-11(12-8-15(26-3)20(28-5)16(9-12)27-4)13-6-7-14(25-2)19(24)18(13)21-17(23)10-22/h6-9,22,24H,1,10H2,2-5H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H23NO7/c1-11(12-8-15(26-3)20(28-5)16(9-12)27-4)13-6-7-14(25-2)19(24)18(13)21-17(23)10-22/h6-9,22,24H,1,10H2,2-5H3,(H,21,23)

AuxInfo 1/1/N:13,16,17,18,19,1,2,3,4,20,14,6,5,8,9,10,15,7,11,12,21,24,22,23,25,26,27,28/E:(3,4)(8,9)(15,16)(26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s3;d4;s7d8;d9s10;;s5s6d13;;;;;;s15;s7s15;d15;s11;s20;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;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;2.6054,3.4976,0;1.735,2.0001,0;.8734,3.5027,0;0,3.0104,0;3.4729,3.995,0;-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;-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;3.4744,4.495,0;

Duplicates CHEMBL5188659

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188659.sdf

Formula	C₂₀H₂₃NO₇
MW	389.4
InChIKey	JEOLEZUCXVAHPP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.4919
PSA	106.48
MR	104.486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.61361
PM7_Total_Energy_ev	-5017.93402
PM7_Electronic_Energy_ev	-41084.49691
PM7_Dipole_Debye	4.30021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	385.57
PM7_COSMO_Volue_cubic_ang	460.79
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	2.609880944950693
OPENEYE_Name	2-hydroxy-~{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)CO)O)OC
Canonical_SMILES	OCC(=O)Nc1c(ccc(c1O)OC)C(=C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C20H23NO7/c1-11(12-8-15(26-3)20(28-5)16(9-12)27-4)13-6-7-14(25-2)19(24)18(13)21-17(23)10-22/h6-9,22,24H,1,10H2,2-5H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H23NO7/c1-11(12-8-15(26-3)20(28-5)16(9-12)27-4)13-6-7-14(25-2)19(24)18(13)21-17(23)10-22/h6-9,22,24H,1,10H2,2-5H3,(H,21,23)
AuxInfo	1/1/N:13,16,17,18,19,1,2,3,4,20,14,6,5,8,9,10,15,7,11,12,21,24,22,23,25,26,27,28/E:(3,4)(8,9)(15,16)(26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s3;d4;s7d8;d9s10;;s5s6d13;;;;;;s15;s7s15;d15;s11;s20;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;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;2.6054,3.4976,0;1.735,2.0001,0;.8734,3.5027,0;0,3.0104,0;3.4729,3.995,0;-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;-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;3.4744,4.495,0;
Duplicates	CHEMBL5188659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188659.sdf