CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192586 (106143)

Formula C₁₉H₂₂N₂O₄

MW 342.39

InChIKey CLJQBGIUJDSVEK-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.8028

PSA 69.15

MR 98.8927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.90123

PM7_Total_Energy_ev -4182.94562

PM7_Electronic_Energy_ev -31717.02967

PM7_Dipole_Debye 5.82865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 377.83

PM7_COSMO_Volue_cubic_ang 417.51

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 2.925034108729744

OPENEYE_Name ~{N}-[4-methyl-2-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]phenyl]acetamide

SMILES c1cc(c(cc1C)N=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C

Canonical_SMILES COc1cc(/C=N/c2cc(C)ccc2NC(=O)C)cc(c1OC)OC

InChI 1/C19H22N2O4/c1-12-6-7-15(21-13(2)22)16(8-12)20-11-14-9-17(23-3)19(25-5)18(10-14)24-4/h6-11H,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22N2O4/c1-12-6-7-15(21-13(2)22)16(8-12)20-11-14-9-17(23-3)19(25-5)18(10-14)24-4/h6-11H,1-5H3,(H,21,22)/b20-11+

AuxInfo 1/1/N:15,16,17,18,19,1,2,5,3,4,13,7,14,6,9,8,10,11,12,20,21,22,23,24,25/E:(3,4)(9,10)(17,18)(23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s5;s2d8;s3;d4;d10s11;s6;;s7;s14;;;;s8w13;s9s14;d14;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.4671,2.9951,0;4.3302,1.49,0;.8675,.4975,0;3.467,1.995,0;;.8675,1.5027,0;0,2.0104,0;4.3391,3.4951,0;5.2022,1.99,0;5.2111,2.9951,0;2.5995,1.4976,0;-.866,4.2604,0;0,-1,0;-1.7321,3.7604,0;3.4731,4.9951,0;6.9342,1.9798,0;6.0815,4.4925,0;1.735,2.0001,0;0,3.7604,0;-.866,5.2604,0;4.3391,4.4951,0;6.0652,1.4849,0;6.0786,3.4925,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.0345,3.2457,0;4.328,.99,0;1.3001,.2469,0;2.5981,.9976,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;3.2231,4.5621,0;3.7231,5.4281,0;3.0401,5.2451,0;6.6867,2.4142,0;7.1816,1.5453,0;7.3687,2.2272,0;5.5815,4.494,0;6.5815,4.4911,0;6.083,4.9925,0;.433,4.0104,0;

Duplicates ChEBI192586

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192586.sdf

Formula	C₁₉H₂₂N₂O₄
MW	342.39
InChIKey	CLJQBGIUJDSVEK-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.8028
PSA	69.15
MR	98.8927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.90123
PM7_Total_Energy_ev	-4182.94562
PM7_Electronic_Energy_ev	-31717.02967
PM7_Dipole_Debye	5.82865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	377.83
PM7_COSMO_Volue_cubic_ang	417.51
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	2.925034108729744
OPENEYE_Name	~{N}-[4-methyl-2-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]phenyl]acetamide
SMILES	c1cc(c(cc1C)N=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C
Canonical_SMILES	COc1cc(/C=N/c2cc(C)ccc2NC(=O)C)cc(c1OC)OC
InChI	1/C19H22N2O4/c1-12-6-7-15(21-13(2)22)16(8-12)20-11-14-9-17(23-3)19(25-5)18(10-14)24-4/h6-11H,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22N2O4/c1-12-6-7-15(21-13(2)22)16(8-12)20-11-14-9-17(23-3)19(25-5)18(10-14)24-4/h6-11H,1-5H3,(H,21,22)/b20-11+
AuxInfo	1/1/N:15,16,17,18,19,1,2,5,3,4,13,7,14,6,9,8,10,11,12,20,21,22,23,24,25/E:(3,4)(9,10)(17,18)(23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s5;s2d8;s3;d4;d10s11;s6;;s7;s14;;;;s8w13;s9s14;d14;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.4671,2.9951,0;4.3302,1.49,0;.8675,.4975,0;3.467,1.995,0;;.8675,1.5027,0;0,2.0104,0;4.3391,3.4951,0;5.2022,1.99,0;5.2111,2.9951,0;2.5995,1.4976,0;-.866,4.2604,0;0,-1,0;-1.7321,3.7604,0;3.4731,4.9951,0;6.9342,1.9798,0;6.0815,4.4925,0;1.735,2.0001,0;0,3.7604,0;-.866,5.2604,0;4.3391,4.4951,0;6.0652,1.4849,0;6.0786,3.4925,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.0345,3.2457,0;4.328,.99,0;1.3001,.2469,0;2.5981,.9976,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;3.2231,4.5621,0;3.7231,5.4281,0;3.0401,5.2451,0;6.6867,2.4142,0;7.1816,1.5453,0;7.3687,2.2272,0;5.5815,4.494,0;6.5815,4.4911,0;6.083,4.9925,0;.433,4.0104,0;
Duplicates	ChEBI192586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192586.sdf