CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191662 (105436)

Formula C₁₈H₁₉NO₇

MW 361.35

InChIKey PESXZYVWZYEQPY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.8231

PSA 128.48

MR 94.6863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.1021

PM7_Total_Energy_ev -4719.27614

PM7_Electronic_Energy_ev -33724.17679

PM7_Dipole_Debye 4.91072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 378.89

PM7_COSMO_Volue_cubic_ang 410.28

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.6103575679172057

OPENEYE_Name (~{E})-~{N}-[2-(dihydroxymethyl)-4-hydroxy-5-methoxy-phenyl]-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)Nc2cc(c(cc2C(O)O)O)OC)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2cc(OC)c(cc2C(O)O)O)ccc1O

InChI 1/C18H19NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,18,20-21,23-24H,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H19NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,18,20-21,23-24H,1-2H3,(H,19,22)/b6-4+

AuxInfo 1/1/N:16,17,1,13,2,14,3,4,5,6,7,8,9,11,10,12,15,18,19,21,22,20,23,24,25,26/E:(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;s6;w13;s14;;;s7;s8s15;d15;s9;s11;s18;s18;s10s16;s12s17;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3236,-4.5113,0;4.3325,-2.5062,0;.8675,.4975,0;3.4605,-4.0063,0;3.4605,-3.0063,0;-.8675,1.5027,0;0,2.0104,0;5.1956,-4.0113,0;5.2045,-3.0062,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;.866,3.5104,0;6.9365,-3.0112,0;2.593,-4.5038,0;2.5952,-2.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;6.0587,-4.5163,0;3.0905,-5.3713,0;1.7256,-5.0013,0;0,3.0104,0;6.0719,-2.5087,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3215,-5.0113,0;4.3325,-2.0062,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6853,-3.4435,0;7.1878,-2.5789,0;7.3688,-3.2624,0;2.3443,-4.07,0;2.1618,-2.7544,0;-2.1673,1.7489,0;6.0558,-5.0163,0;2.8393,-5.8035,0;1.7241,-5.5013,0;

Duplicates ChEBI191662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191662.sdf

Formula	C₁₈H₁₉NO₇
MW	361.35
InChIKey	PESXZYVWZYEQPY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.8231
PSA	128.48
MR	94.6863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.1021
PM7_Total_Energy_ev	-4719.27614
PM7_Electronic_Energy_ev	-33724.17679
PM7_Dipole_Debye	4.91072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	378.89
PM7_COSMO_Volue_cubic_ang	410.28
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.6103575679172057
OPENEYE_Name	(~{E})-~{N}-[2-(dihydroxymethyl)-4-hydroxy-5-methoxy-phenyl]-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)Nc2cc(c(cc2C(O)O)O)OC)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2cc(OC)c(cc2C(O)O)O)ccc1O
InChI	1/C18H19NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,18,20-21,23-24H,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H19NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,18,20-21,23-24H,1-2H3,(H,19,22)/b6-4+
AuxInfo	1/1/N:16,17,1,13,2,14,3,4,5,6,7,8,9,11,10,12,15,18,19,21,22,20,23,24,25,26/E:(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;s6;w13;s14;;;s7;s8s15;d15;s9;s11;s18;s18;s10s16;s12s17;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3236,-4.5113,0;4.3325,-2.5062,0;.8675,.4975,0;3.4605,-4.0063,0;3.4605,-3.0063,0;-.8675,1.5027,0;0,2.0104,0;5.1956,-4.0113,0;5.2045,-3.0062,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;.866,3.5104,0;6.9365,-3.0112,0;2.593,-4.5038,0;2.5952,-2.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;6.0587,-4.5163,0;3.0905,-5.3713,0;1.7256,-5.0013,0;0,3.0104,0;6.0719,-2.5087,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3215,-5.0113,0;4.3325,-2.0062,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6853,-3.4435,0;7.1878,-2.5789,0;7.3688,-3.2624,0;2.3443,-4.07,0;2.1618,-2.7544,0;-2.1673,1.7489,0;6.0558,-5.0163,0;2.8393,-5.8035,0;1.7241,-5.5013,0;
Duplicates	ChEBI191662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191662.sdf