CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185788 (2527588)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey WQVQJPUJEZXKMJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.6313

PSA 64.63

MR 93.5452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.86825

PM7_Total_Energy_ev -3956.35889

PM7_Electronic_Energy_ev -29319.93156

PM7_Dipole_Debye 5.45899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 348.66

PM7_COSMO_Volue_cubic_ang 398.21

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.940512130674994

OPENEYE_Name ~{N}-[3-[(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)C(=O)C=Cc2cccc(c2OC)OC

Canonical_SMILES COc1c(cccc1OC)/C=C/C(=O)c1cccc(c1)NC(=O)C

InChI 1/C19H19NO4/c1-13(21)20-16-8-4-7-15(12-16)17(22)11-10-14-6-5-9-18(23-2)19(14)24-3/h4-12H,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H19NO4/c1-13(21)20-16-8-4-7-15(12-16)17(22)11-10-14-6-5-9-18(23-2)19(14)24-3/h4-12H,1-3H3,(H,20,21)/b11-10+

AuxInfo 1/1/N:17,18,19,1,2,4,3,5,6,13,14,7,16,9,8,10,15,11,12,20,22,21,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d5s7;d6;d9s11;s9;w13;s8s14;;s16;;;s10s16;d15;d16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.8675,.4975,0;.6379,-4.3772,0;;.6394,-3.3772,0;-.8675,1.5027,0;1.5003,-4.8836,0;.8675,1.5027,0;.8675,.4975,0;1.5121,-2.8784,0;0,2.0104,0;2.373,-4.3848,0;2.3834,-3.3797,0;1.5136,-1.8784,0;2.3803,-1.3797,0;2.3818,-.3797,0;-.866,3.5104,0;-1.7321,3.0104,0;3.228,-5.8911,0;4.1154,-3.3873,0;0,3.0104,0;3.2485,.119,0;-.866,4.5104,0;3.2353,-4.8911,0;3.2516,-2.8835,0;-1.3001,.2469,0;.2038,-4.6253,0;0,-.5,0;.2071,-3.1259,0;-1.3012,1.7514,0;1.4973,-5.3836,0;1.3012,1.7514,0;1.0809,-1.6278,0;2.813,-1.6303,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.728,-5.8874,0;3.728,-5.8948,0;3.2243,-6.3911,0;3.8635,-3.8192,0;4.3673,-2.9554,0;4.5473,-3.6392,0;.433,3.2604,0;

Duplicates CHEMBL5185788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185788.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	WQVQJPUJEZXKMJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.6313
PSA	64.63
MR	93.5452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.86825
PM7_Total_Energy_ev	-3956.35889
PM7_Electronic_Energy_ev	-29319.93156
PM7_Dipole_Debye	5.45899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	348.66
PM7_COSMO_Volue_cubic_ang	398.21
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.940512130674994
OPENEYE_Name	~{N}-[3-[(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)C(=O)C=Cc2cccc(c2OC)OC
Canonical_SMILES	COc1c(cccc1OC)/C=C/C(=O)c1cccc(c1)NC(=O)C
InChI	1/C19H19NO4/c1-13(21)20-16-8-4-7-15(12-16)17(22)11-10-14-6-5-9-18(23-2)19(14)24-3/h4-12H,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H19NO4/c1-13(21)20-16-8-4-7-15(12-16)17(22)11-10-14-6-5-9-18(23-2)19(14)24-3/h4-12H,1-3H3,(H,20,21)/b11-10+
AuxInfo	1/1/N:17,18,19,1,2,4,3,5,6,13,14,7,16,9,8,10,15,11,12,20,22,21,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d5s7;d6;d9s11;s9;w13;s8s14;;s16;;;s10s16;d15;d16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.8675,.4975,0;.6379,-4.3772,0;;.6394,-3.3772,0;-.8675,1.5027,0;1.5003,-4.8836,0;.8675,1.5027,0;.8675,.4975,0;1.5121,-2.8784,0;0,2.0104,0;2.373,-4.3848,0;2.3834,-3.3797,0;1.5136,-1.8784,0;2.3803,-1.3797,0;2.3818,-.3797,0;-.866,3.5104,0;-1.7321,3.0104,0;3.228,-5.8911,0;4.1154,-3.3873,0;0,3.0104,0;3.2485,.119,0;-.866,4.5104,0;3.2353,-4.8911,0;3.2516,-2.8835,0;-1.3001,.2469,0;.2038,-4.6253,0;0,-.5,0;.2071,-3.1259,0;-1.3012,1.7514,0;1.4973,-5.3836,0;1.3012,1.7514,0;1.0809,-1.6278,0;2.813,-1.6303,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.728,-5.8874,0;3.728,-5.8948,0;3.2243,-6.3911,0;3.8635,-3.8192,0;4.3673,-2.9554,0;4.5473,-3.6392,0;.433,3.2604,0;
Duplicates	CHEMBL5185788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185788.sdf