CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185577_t0 (2527369)

Formula C₂₁H₂₀N₂O₆

MW 396.4

InChIKey CHQQUTHACCJGEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.423

PSA 99.35

MR 109.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.79821

PM7_Total_Energy_ev -4988.14488

PM7_Electronic_Energy_ev -37802.94471

PM7_Dipole_Debye 12.50988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 416.77

PM7_COSMO_Volue_cubic_ang 453.79

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 3.24778614786523

OPENEYE_Name (~{E})-1-(3,4-dimethoxy-5-nitro-phenyl)-3-(6-methoxy-1-methyl-indol-3-yl)prop-2-en-1-one

SMILES c1cc(cc2c1c(cn2C)C=CC(=O)c3cc(c(c(c3)OC)OC)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc2c(c1)n(C)cc2/C=C/C(=O)c1cc(OC)c(c(c1)[N](=O)O)OC

InChI 1/C21H20N2O6/c1-22-12-13(16-7-6-15(27-2)11-17(16)22)5-8-19(24)14-9-18(23(25)26)21(29-4)20(10-14)28-3/h5-12H,1-4H3

InChI_3D 1S/C21H21N2O6/c1-22-12-13(16-7-6-15(27-2)11-17(16)22)5-8-19(24)14-9-18(23(25)26)21(29-4)20(10-14)28-3/h5-12H,1-4H3,(H,25,26)/b8-5+

AuxInfo 1/0/N:18,19,20,21,15,2,1,16,3,4,5,6,9,8,12,7,10,11,17,13,14,22,23,25,24,26,27,28,29/E:(25,26)/CRV:23.5/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;d6s7;s5d7;s3;s2d5;d4;d11s13;s9;w15;s8s16;;;;;s6s10s18;s11;s23;d17;d23;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.868,-.4978,0;;5.935,-1.8855,0;5.5742,-3.5826,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.268,-2.6306,0;2.6938,-.3125,0;1.736,1.0058,0;6.9183,-2.0945,0;0,1.0058,0;6.5575,-3.7916,0;7.2345,-3.0486,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;3.0028,2.268,0;-1.732,1.0007,0;7.8411,-4.9544,0;8.8818,-2.5135,0;2.6938,1.3169,0;8.0855,-.7906,0;7.7737,.1595,0;3.6207,-3.1657,0;9.0642,-.9957,0;-.8675,1.5032,0;6.8636,-4.7436,0;8.2126,-3.2566,0;.8677,-.9978,0;-.4327,-.2506,0;5.7799,-1.4102,0;5.2391,-3.9536,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;7.7357,-5.4432,0;7.9466,-4.4657,0;8.3299,-5.0598,0;9.2533,-2.8481,0;8.5102,-2.1789,0;9.2164,-2.1419,0;

Duplicates CHEMBL5185577_t0;CHEMBL5185577_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185577_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185577_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185577_t0.sdf

Formula	C₂₁H₂₀N₂O₆
MW	396.4
InChIKey	CHQQUTHACCJGEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.423
PSA	99.35
MR	109.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.79821
PM7_Total_Energy_ev	-4988.14488
PM7_Electronic_Energy_ev	-37802.94471
PM7_Dipole_Debye	12.50988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	416.77
PM7_COSMO_Volue_cubic_ang	453.79
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	3.24778614786523
OPENEYE_Name	(~{E})-1-(3,4-dimethoxy-5-nitro-phenyl)-3-(6-methoxy-1-methyl-indol-3-yl)prop-2-en-1-one
SMILES	c1cc(cc2c1c(cn2C)C=CC(=O)c3cc(c(c(c3)OC)OC)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc2c(c1)n(C)cc2/C=C/C(=O)c1cc(OC)c(c(c1)[N](=O)O)OC
InChI	1/C21H20N2O6/c1-22-12-13(16-7-6-15(27-2)11-17(16)22)5-8-19(24)14-9-18(23(25)26)21(29-4)20(10-14)28-3/h5-12H,1-4H3
InChI_3D	1S/C21H21N2O6/c1-22-12-13(16-7-6-15(27-2)11-17(16)22)5-8-19(24)14-9-18(23(25)26)21(29-4)20(10-14)28-3/h5-12H,1-4H3,(H,25,26)/b8-5+
AuxInfo	1/0/N:18,19,20,21,15,2,1,16,3,4,5,6,9,8,12,7,10,11,17,13,14,22,23,25,24,26,27,28,29/E:(25,26)/CRV:23.5/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;d6s7;s5d7;s3;s2d5;d4;d11s13;s9;w15;s8s16;;;;;s6s10s18;s11;s23;d17;d23;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.868,-.4978,0;;5.935,-1.8855,0;5.5742,-3.5826,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.268,-2.6306,0;2.6938,-.3125,0;1.736,1.0058,0;6.9183,-2.0945,0;0,1.0058,0;6.5575,-3.7916,0;7.2345,-3.0486,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;3.0028,2.268,0;-1.732,1.0007,0;7.8411,-4.9544,0;8.8818,-2.5135,0;2.6938,1.3169,0;8.0855,-.7906,0;7.7737,.1595,0;3.6207,-3.1657,0;9.0642,-.9957,0;-.8675,1.5032,0;6.8636,-4.7436,0;8.2126,-3.2566,0;.8677,-.9978,0;-.4327,-.2506,0;5.7799,-1.4102,0;5.2391,-3.9536,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;7.7357,-5.4432,0;7.9466,-4.4657,0;8.3299,-5.0598,0;9.2533,-2.8481,0;8.5102,-2.1789,0;9.2164,-2.1419,0;
Duplicates	CHEMBL5185577_t0;CHEMBL5185577_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185577_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185577_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185577_t0.sdf