CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101377 (1456)

Formula C₁₉H₂₂N₂O₅

MW 358.39

InChIKey JEOMCJSXTYLHLA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.6106

PSA 106.03

MR 99.8988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.62258

PM7_Total_Energy_ev -4477.92369

PM7_Electronic_Energy_ev -35859.97792

PM7_Dipole_Debye 6.62417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 362.83

PM7_COSMO_Volue_cubic_ang 439.46

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.3780948756976152

OPENEYE_Name (~{E})-2-(3-amino-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

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

Canonical_SMILES COc1cc(/C=C(c2ccc(c(c2)N)OC)/C(=O)N)cc(c1OC)OC

InChI 1/C19H22N2O5/c1-23-15-6-5-12(10-14(15)20)13(19(21)22)7-11-8-16(24-2)18(26-4)17(9-11)25-3/h5-10H,20H2,1-4H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C19H22N2O5/c1-23-15-6-5-12(10-14(15)20)13(19(21)22)7-11-8-16(24-2)18(26-4)17(9-11)25-3/h5-10H,20H2,1-4H3,(H2,21,22)/b13-7+

AuxInfo 1/1/N:16,17,18,19,1,2,13,4,5,3,7,6,14,8,9,10,11,12,15,20,21,22,23,24,25,26/E:(2,3)(8,9)(16,17)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s7;s6w13;s14;;;;;s8;s15;d15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;;.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.866,-4.5104,0;.866,-1.5,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;4.1162,-4.3707,0;-.8719,-5.5001,0;1.7321,-6.0104,0;1.735,2.0001,0;-1.7321,-1,0;-.866,-2.5,0;0,3.0104,0;3.2516,-4.8732,0;-.869,-4.5001,0;.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-3.9384,0;4.3675,-4.8029,0;4.5485,-4.1194,0;-1.3719,-5.4987,0;-.3719,-5.5016,0;-.8734,-6.0001,0;1.4821,-6.4434,0;1.9821,-5.5774,0;2.1651,-6.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.7321,-.5,0;-2.1651,-1.25,0;

Duplicates CHEMBL101377

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101377.sdf

Formula	C₁₉H₂₂N₂O₅
MW	358.39
InChIKey	JEOMCJSXTYLHLA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.6106
PSA	106.03
MR	99.8988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.62258
PM7_Total_Energy_ev	-4477.92369
PM7_Electronic_Energy_ev	-35859.97792
PM7_Dipole_Debye	6.62417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	362.83
PM7_COSMO_Volue_cubic_ang	439.46
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.3780948756976152
OPENEYE_Name	(~{E})-2-(3-amino-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILES	c1cc(c(cc1C(=Cc2cc(c(c(c2)OC)OC)OC)C(=O)N)N)OC
Canonical_SMILES	COc1cc(/C=C(c2ccc(c(c2)N)OC)/C(=O)N)cc(c1OC)OC
InChI	1/C19H22N2O5/c1-23-15-6-5-12(10-14(15)20)13(19(21)22)7-11-8-16(24-2)18(26-4)17(9-11)25-3/h5-10H,20H2,1-4H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C19H22N2O5/c1-23-15-6-5-12(10-14(15)20)13(19(21)22)7-11-8-16(24-2)18(26-4)17(9-11)25-3/h5-10H,20H2,1-4H3,(H2,21,22)/b13-7+
AuxInfo	1/1/N:16,17,18,19,1,2,13,4,5,3,7,6,14,8,9,10,11,12,15,20,21,22,23,24,25,26/E:(2,3)(8,9)(16,17)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s7;s6w13;s14;;;;;s8;s15;d15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;;.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.866,-4.5104,0;.866,-1.5,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;4.1162,-4.3707,0;-.8719,-5.5001,0;1.7321,-6.0104,0;1.735,2.0001,0;-1.7321,-1,0;-.866,-2.5,0;0,3.0104,0;3.2516,-4.8732,0;-.869,-4.5001,0;.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-3.9384,0;4.3675,-4.8029,0;4.5485,-4.1194,0;-1.3719,-5.4987,0;-.3719,-5.5016,0;-.8734,-6.0001,0;1.4821,-6.4434,0;1.9821,-5.5774,0;2.1651,-6.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.7321,-.5,0;-2.1651,-1.25,0;
Duplicates	CHEMBL101377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101377.sdf