CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189472_t0 (2531549)

Formula C₂₁H₁₈N₂O₆

MW 394.38

InChIKey RMBDMWILENSQIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.9602

PSA 105.5

MR 109.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.08463

PM7_Total_Energy_ev -4962.32654

PM7_Electronic_Energy_ev -38462.06155

PM7_Dipole_Debye 10.30568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 397.3

PM7_COSMO_Volue_cubic_ang 448.85

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.579206620412398

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

SMILES c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)[N+](=O)[O-])C2=O)C(=O)OC)C

Canonical_SMILES COC(=O)C1=C(C)N(C(=O)/C/1=Cc1ccc(cc1)[N](=O)O)c1cccc(c1)OC

InChI 1/C21H18N2O6/c1-13-19(21(25)29-3)18(11-14-7-9-15(10-8-14)23(26)27)20(24)22(13)16-5-4-6-17(12-16)28-2/h4-12H,1-3H3

InChI_3D 1S/C21H19N2O6/c1-13-19(21(25)29-3)18(11-14-7-9-15(10-8-14)23(26)27)20(24)22(13)16-5-4-6-17(12-16)28-2/h4-12H,1-3H3,(H,26,27)/b18-11-

AuxInfo 1/0/N:19,20,21,1,4,7,2,3,5,6,17,8,14,9,11,10,12,15,13,16,18,22,23,25,26,24,27,28,29/E:(7,8)(9,10)(26,27)/CRV:23.5/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;d13;s13;s15;s9w15;s13;s14;;;s10s14s16;s11;s23;d16;d18;d23;s12s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;1.3638,3.0452,0;4.9132,-1.3365,0;4.734,.3892,0;.4961,4.5478,0;-.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;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;6.3232,-.3178,0;6.91,-1.1276,0;2.2648,1.2595,0;-.1833,-1.7223,0;6.7311,.5952,0;-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;5.2054,-1.7422,0;4.9365,.8464,0;.4975,5.0478,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.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 CHEMBL5189472_t0;CHEMBL5189472_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189472_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189472_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189472_t0.sdf

Formula	C₂₁H₁₈N₂O₆
MW	394.38
InChIKey	RMBDMWILENSQIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.9602
PSA	105.5
MR	109.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.08463
PM7_Total_Energy_ev	-4962.32654
PM7_Electronic_Energy_ev	-38462.06155
PM7_Dipole_Debye	10.30568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	397.3
PM7_COSMO_Volue_cubic_ang	448.85
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.579206620412398
OPENEYE_Name	methyl (4~{Z})-1-(3-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylene]-5-oxo-pyrrole-3-carboxylate
SMILES	c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)[N+](=O)[O-])C2=O)C(=O)OC)C
Canonical_SMILES	COC(=O)C1=C(C)N(C(=O)/C/1=Cc1ccc(cc1)[N](=O)O)c1cccc(c1)OC
InChI	1/C21H18N2O6/c1-13-19(21(25)29-3)18(11-14-7-9-15(10-8-14)23(26)27)20(24)22(13)16-5-4-6-17(12-16)28-2/h4-12H,1-3H3
InChI_3D	1S/C21H19N2O6/c1-13-19(21(25)29-3)18(11-14-7-9-15(10-8-14)23(26)27)20(24)22(13)16-5-4-6-17(12-16)28-2/h4-12H,1-3H3,(H,26,27)/b18-11-
AuxInfo	1/0/N:19,20,21,1,4,7,2,3,5,6,17,8,14,9,11,10,12,15,13,16,18,22,23,25,26,24,27,28,29/E:(7,8)(9,10)(26,27)/CRV:23.5/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;d13;s13;s15;s9w15;s13;s14;;;s10s14s16;s11;s23;d16;d18;d23;s12s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;1.3638,3.0452,0;4.9132,-1.3365,0;4.734,.3892,0;.4961,4.5478,0;-.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;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;6.3232,-.3178,0;6.91,-1.1276,0;2.2648,1.2595,0;-.1833,-1.7223,0;6.7311,.5952,0;-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;5.2054,-1.7422,0;4.9365,.8464,0;.4975,5.0478,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.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	CHEMBL5189472_t0;CHEMBL5189472_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189472_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189472_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189472_t0.sdf