CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199737 (2542732)

Formula C₂₂H₂₁NO₅

MW 379.41

InChIKey QGSSEIONKQFUSL-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.646

PSA 65.07

MR 109.112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.56705

PM7_Total_Energy_ev -4646.81827

PM7_Electronic_Energy_ev -36746.38639

PM7_Dipole_Debye 3.62477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 398.17

PM7_COSMO_Volue_cubic_ang 448.41

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.9125254144711477

OPENEYE_Name methyl (4~{Z})-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylene]-2-methyl-5-oxo-pyrrole-3-carboxylate

SMILES c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)OC)C2=O)C(=O)OC)C

Canonical_SMILES COc1ccc(cc1)/C=C1/C(=C(N(C1=O)c1cccc(c1)OC)C)C(=O)OC

InChI 1/C22H21NO5/c1-14-20(22(25)28-4)19(12-15-8-10-17(26-2)11-9-15)21(24)23(14)16-6-5-7-18(13-16)27-3/h5-13H,1-4H3

InChI_3D 1S/C22H21NO5/c1-14-20(22(25)28-4)19(12-15-8-10-17(26-2)11-9-15)21(24)23(14)16-6-5-7-18(13-16)27-3/h5-13H,1-4H3/b19-12-

AuxInfo 1/0/N:19,20,21,22,1,4,5,2,3,6,7,17,8,14,9,10,11,12,15,13,16,18,23,24,25,26,27,28/E:(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;d13;s13;s15;s9w15;s13;s14;;;;s10s14s16;d16;d18;s11s20;s12s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;1.3638,3.0452,0;.4961,4.5478,0;4.9132,-1.3365,0;4.734,.3892,0;-.3713,3.0451,0;3.3289,-.6289,0;.4993,2.5426,0;5.3286,-.4212,0;-.3773,4.0503,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;-.5888,-.8082,0;-1.2577,1.2604,0;6.7311,.5952,0;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;2.2648,1.2595,0;-.1833,-1.7223,0;6.3232,-.3178,0;-1.2434,4.5502,0;-1.5832,-.7024,0;1.8,4.2946,0;3.7088,-1.8966,0;3.4402,.6898,0;1.7969,2.7952,0;.4975,5.0478,0;5.2054,-1.7422,0;4.9365,.8464,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.2745,.7991,0;7.1876,.3913,0;6.935,1.0517,0;-.7434,5.5502,0;-1.7434,5.5502,0;-1.2435,6.0502,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;

Duplicates CHEMBL5199737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199737.sdf

Formula	C₂₂H₂₁NO₅
MW	379.41
InChIKey	QGSSEIONKQFUSL-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.646
PSA	65.07
MR	109.112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.56705
PM7_Total_Energy_ev	-4646.81827
PM7_Electronic_Energy_ev	-36746.38639
PM7_Dipole_Debye	3.62477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	398.17
PM7_COSMO_Volue_cubic_ang	448.41
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.9125254144711477
OPENEYE_Name	methyl (4~{Z})-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylene]-2-methyl-5-oxo-pyrrole-3-carboxylate
SMILES	c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)OC)C2=O)C(=O)OC)C
Canonical_SMILES	COc1ccc(cc1)/C=C1/C(=C(N(C1=O)c1cccc(c1)OC)C)C(=O)OC
InChI	1/C22H21NO5/c1-14-20(22(25)28-4)19(12-15-8-10-17(26-2)11-9-15)21(24)23(14)16-6-5-7-18(13-16)27-3/h5-13H,1-4H3
InChI_3D	1S/C22H21NO5/c1-14-20(22(25)28-4)19(12-15-8-10-17(26-2)11-9-15)21(24)23(14)16-6-5-7-18(13-16)27-3/h5-13H,1-4H3/b19-12-
AuxInfo	1/0/N:19,20,21,22,1,4,5,2,3,6,7,17,8,14,9,10,11,12,15,13,16,18,23,24,25,26,27,28/E:(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;d13;s13;s15;s9w15;s13;s14;;;;s10s14s16;d16;d18;s11s20;s12s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;1.3638,3.0452,0;.4961,4.5478,0;4.9132,-1.3365,0;4.734,.3892,0;-.3713,3.0451,0;3.3289,-.6289,0;.4993,2.5426,0;5.3286,-.4212,0;-.3773,4.0503,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;-.5888,-.8082,0;-1.2577,1.2604,0;6.7311,.5952,0;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;2.2648,1.2595,0;-.1833,-1.7223,0;6.3232,-.3178,0;-1.2434,4.5502,0;-1.5832,-.7024,0;1.8,4.2946,0;3.7088,-1.8966,0;3.4402,.6898,0;1.7969,2.7952,0;.4975,5.0478,0;5.2054,-1.7422,0;4.9365,.8464,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.2745,.7991,0;7.1876,.3913,0;6.935,1.0517,0;-.7434,5.5502,0;-1.7434,5.5502,0;-1.2435,6.0502,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;
Duplicates	CHEMBL5199737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199737.sdf