CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189803 (103944)

Formula C₁₈H₁₇NO₇

MW 359.33

InChIKey YDAKMIMUVCLFIN-BNKWAMQHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.5381

PSA 125.32

MR 94.356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.03003

PM7_Total_Energy_ev -4692.82291

PM7_Electronic_Energy_ev -32803.59838

PM7_Dipole_Debye 1.21072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 371.27

PM7_COSMO_Volue_cubic_ang 400.33

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.0085491277578247

OPENEYE_Name 5-hydroxy-2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]-4-methoxy-benzoic acid

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/C18H17NO7/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/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/f/h19,23H

InChI_3D 1S/C18H17NO7/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/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+

AuxInfo 1/1/N:17,18,1,13,2,14,3,4,5,6,7,8,9,10,11,12,16,15,19,22,23,21,20,24,25,26/E:(23,24)/F:17,18,1,13,2,14,3,4,5,6,7,8,9,10,11,12,16,15,19,22,23,21,24,20,25,26/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s4;s3d9;s5d10;s6;w13;s7;s14;;;s8s16;d15;d16;s9;s10;s15;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;5.1956,-4.0113,0;0,2.0104,0;5.2045,-3.0062,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.593,-4.5038,0;2.5966,-1.505,0;.866,3.5104,0;6.9365,-3.0112,0;2.5952,-2.505,0;2.5901,-5.5038,0;3.4634,-1.0063,0;-1.735,2.0001,0;6.0587,-4.5163,0;1.7285,-4.0013,0;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;2.1618,-2.7544,0;-2.1673,1.7489,0;6.0558,-5.0163,0;1.2947,-4.25,0;

Duplicates ChEBI189803

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189803.sdf

Formula	C₁₈H₁₇NO₇
MW	359.33
InChIKey	YDAKMIMUVCLFIN-BNKWAMQHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.5381
PSA	125.32
MR	94.356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.03003
PM7_Total_Energy_ev	-4692.82291
PM7_Electronic_Energy_ev	-32803.59838
PM7_Dipole_Debye	1.21072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	371.27
PM7_COSMO_Volue_cubic_ang	400.33
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.0085491277578247
OPENEYE_Name	5-hydroxy-2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]-4-methoxy-benzoic acid
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/C18H17NO7/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/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/f/h19,23H
InChI_3D	1S/C18H17NO7/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/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+
AuxInfo	1/1/N:17,18,1,13,2,14,3,4,5,6,7,8,9,10,11,12,16,15,19,22,23,21,20,24,25,26/E:(23,24)/F:17,18,1,13,2,14,3,4,5,6,7,8,9,10,11,12,16,15,19,22,23,21,24,20,25,26/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s4;s3d9;s5d10;s6;w13;s7;s14;;;s8s16;d15;d16;s9;s10;s15;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;5.1956,-4.0113,0;0,2.0104,0;5.2045,-3.0062,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.593,-4.5038,0;2.5966,-1.505,0;.866,3.5104,0;6.9365,-3.0112,0;2.5952,-2.505,0;2.5901,-5.5038,0;3.4634,-1.0063,0;-1.735,2.0001,0;6.0587,-4.5163,0;1.7285,-4.0013,0;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;2.1618,-2.7544,0;-2.1673,1.7489,0;6.0558,-5.0163,0;1.2947,-4.25,0;
Duplicates	ChEBI189803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189803.sdf