CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190587 (104526)

Formula C₁₉H₂₂N₂O₅

MW 358.39

InChIKey LZBLNNNVTBTXAL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.8918

PSA 89.38

MR 98.5017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.30421

PM7_Total_Energy_ev -4477.45359

PM7_Electronic_Energy_ev -32033.57741

PM7_Dipole_Debye 4.64414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 397.38

PM7_COSMO_Volue_cubic_ang 432.33

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.7649311023622047

OPENEYE_Name 3-(4-hydroxyphenyl)-~{N}-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]propanamide

SMILES c1cc(ccc1CCC(=O)NN=Cc2cc(c(c(c2)OC)OC)OC)O

Canonical_SMILES COc1cc(/C=N/NC(=O)CCc2ccc(cc2)O)cc(c1OC)OC

InChI 1/C19H22N2O5/c1-24-16-10-14(11-17(25-2)19(16)26-3)12-20-21-18(23)9-6-13-4-7-15(22)8-5-13/h4-5,7-8,10-12,22H,6,9H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H22N2O5/c1-24-16-10-14(11-17(25-2)19(16)26-3)12-20-21-18(23)9-6-13-4-7-15(22)8-5-13/h4-5,7-8,10-12,22H,6,9H2,1-3H3,(H,21,23)/b20-12+

AuxInfo 1/1/N:15,16,17,1,2,18,3,4,19,5,6,13,8,7,9,10,11,14,12,20,21,23,22,24,25,26/E:(1,2)(4,5)(7,8)(10,11)(16,17)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;s8;s14s18;w13;s14s20;d14;s9;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-6.4975,0;.8646,-6.4975,0;1.7321,-6,0;;0,2.0104,0;2.5996,-7.5027,0;.8646,-7.5027,0;1.7321,-8.0104,0;1.7321,-5,0;0,-3,0;4.3316,-7.4976,0;-.0059,-9.0001,0;2.5981,-9.5104,0;0,-1,0;0,-2,0;.866,-4.5,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;3.467,-8.0001,0;-.0029,-8.0001,0;1.7321,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-6.2469,0;.4319,-6.2469,0;2.1651,-4.75,0;4.0803,-7.0653,0;4.5829,-7.9299,0;4.7639,-7.2463,0;.4941,-9.0016,0;-.5059,-8.9987,0;-.0074,-9.5001,0;2.8481,-9.0774,0;2.3481,-9.9434,0;3.0311,-9.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.299,-3.25,0;-.433,3.2604,0;

Duplicates ChEBI190587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190587.sdf

Formula	C₁₉H₂₂N₂O₅
MW	358.39
InChIKey	LZBLNNNVTBTXAL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.8918
PSA	89.38
MR	98.5017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.30421
PM7_Total_Energy_ev	-4477.45359
PM7_Electronic_Energy_ev	-32033.57741
PM7_Dipole_Debye	4.64414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	397.38
PM7_COSMO_Volue_cubic_ang	432.33
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.7649311023622047
OPENEYE_Name	3-(4-hydroxyphenyl)-~{N}-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]propanamide
SMILES	c1cc(ccc1CCC(=O)NN=Cc2cc(c(c(c2)OC)OC)OC)O
Canonical_SMILES	COc1cc(/C=N/NC(=O)CCc2ccc(cc2)O)cc(c1OC)OC
InChI	1/C19H22N2O5/c1-24-16-10-14(11-17(25-2)19(16)26-3)12-20-21-18(23)9-6-13-4-7-15(22)8-5-13/h4-5,7-8,10-12,22H,6,9H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H22N2O5/c1-24-16-10-14(11-17(25-2)19(16)26-3)12-20-21-18(23)9-6-13-4-7-15(22)8-5-13/h4-5,7-8,10-12,22H,6,9H2,1-3H3,(H,21,23)/b20-12+
AuxInfo	1/1/N:15,16,17,1,2,18,3,4,19,5,6,13,8,7,9,10,11,14,12,20,21,23,22,24,25,26/E:(1,2)(4,5)(7,8)(10,11)(16,17)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;s8;s14s18;w13;s14s20;d14;s9;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-6.4975,0;.8646,-6.4975,0;1.7321,-6,0;;0,2.0104,0;2.5996,-7.5027,0;.8646,-7.5027,0;1.7321,-8.0104,0;1.7321,-5,0;0,-3,0;4.3316,-7.4976,0;-.0059,-9.0001,0;2.5981,-9.5104,0;0,-1,0;0,-2,0;.866,-4.5,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;3.467,-8.0001,0;-.0029,-8.0001,0;1.7321,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-6.2469,0;.4319,-6.2469,0;2.1651,-4.75,0;4.0803,-7.0653,0;4.5829,-7.9299,0;4.7639,-7.2463,0;.4941,-9.0016,0;-.5059,-8.9987,0;-.0074,-9.5001,0;2.8481,-9.0774,0;2.3481,-9.9434,0;3.0311,-9.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.299,-3.25,0;-.433,3.2604,0;
Duplicates	ChEBI190587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190587.sdf