CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197363_t0 (2540232)

Formula C₂₀H₁₇NO₇

MW 383.36

InChIKey PBOKPQFEQBUCPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 3.4056

PSA 125.65

MR 100.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.77665

PM7_Total_Energy_ev -4935.23807

PM7_Electronic_Energy_ev -37418.068

PM7_Dipole_Debye 4.61885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 376.54

PM7_COSMO_Volue_cubic_ang 425.74

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.6438695475565552

OPENEYE_Name (2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[(2-hydroxy-5-nitro-phenyl)methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one

SMILES c1cc2c(c3c1C(=O)C(=Cc4cc(ccc4O)[N+](=O)[O-])O3)CC(O2)C(C)(C)O

Canonical_SMILES O=C1/C(=C/c2cc(ccc2O)[N](=O)O)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C

InChI 1/C20H17NO7/c1-20(2,24)17-9-13-15(27-17)6-4-12-18(23)16(28-19(12)13)8-10-7-11(21(25)26)3-5-14(10)22/h3-8,17,22,24H,9H2,1-2H3

InChI_3D 1S/C20H18NO7/c1-20(2,24)17-9-13-15(27-17)6-4-12-18(23)16(28-19(12)13)8-10-7-11(21(25)26)3-5-14(10)22/h3-8,17,22,24H,9H2,1-2H3,(H,25,26)/b16-8-/t17-/m1/s1

AuxInfo 1/0/N:18,19,2,1,4,3,5,15,16,7,9,6,8,12,10,14,17,13,11,20,21,27,23,28,22,24,26,25/E:(1,2)(25,26)/CRV:21.5/rA:45cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s5;;s2d5;s3d8;d6s8;s4d7;s6;s13;s7w14;s8;s16;;;s17s18s19;s9;s21;d13;d21;s11s14;s10s17;s12;s20;s1;s2;s3;s4;s5;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s27;s28;/rC:1.584,2.0818,0;-.8402,-3.5092,0;2.5923,2.0818,0;-1.7146,-3.0134,0;.0156,-2,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;.0205,-3,0;3.0937,1.2078,0;1.5812,.3442,0;-1.7283,-2.0084,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;4.7261,-1.6691,0;.8904,-3.4933,0;1.7525,-2.9865,0;-.6464,1.6607,0;.8982,-4.4932,0;.9156,-.4022,0;4.0799,.9981,0;-2.5982,-1.5151,0;3.7751,-1.9781,0;1.3344,2.5151,0;-.8356,-4.0092,0;2.8429,2.5145,0;-2.1449,-3.268,0;.447,-1.7472,0;-1.2978,-.2563,0;3.5141,-.8478,0;2.8596,-.7087,0;4.6745,.0993,0;5.5227,-.8845,0;5.8317,-1.8356,0;6.1527,-1.2056,0;4.5596,-2.7746,0;5.5107,-2.4656,0;5.1896,-3.0957,0;-3.0293,-1.7685,0;3.6711,-2.4671,0;

Duplicates CHEMBL5197363_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197363_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197363_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197363_t0.sdf

Formula	C₂₀H₁₇NO₇
MW	383.36
InChIKey	PBOKPQFEQBUCPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	3.4056
PSA	125.65
MR	100.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.77665
PM7_Total_Energy_ev	-4935.23807
PM7_Electronic_Energy_ev	-37418.068
PM7_Dipole_Debye	4.61885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	376.54
PM7_COSMO_Volue_cubic_ang	425.74
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.6438695475565552
OPENEYE_Name	(2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[(2-hydroxy-5-nitro-phenyl)methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one
SMILES	c1cc2c(c3c1C(=O)C(=Cc4cc(ccc4O)[N+](=O)[O-])O3)CC(O2)C(C)(C)O
Canonical_SMILES	O=C1/C(=C/c2cc(ccc2O)[N](=O)O)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C
InChI	1/C20H17NO7/c1-20(2,24)17-9-13-15(27-17)6-4-12-18(23)16(28-19(12)13)8-10-7-11(21(25)26)3-5-14(10)22/h3-8,17,22,24H,9H2,1-2H3
InChI_3D	1S/C20H18NO7/c1-20(2,24)17-9-13-15(27-17)6-4-12-18(23)16(28-19(12)13)8-10-7-11(21(25)26)3-5-14(10)22/h3-8,17,22,24H,9H2,1-2H3,(H,25,26)/b16-8-/t17-/m1/s1
AuxInfo	1/0/N:18,19,2,1,4,3,5,15,16,7,9,6,8,12,10,14,17,13,11,20,21,27,23,28,22,24,26,25/E:(1,2)(25,26)/CRV:21.5/rA:45cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s5;;s2d5;s3d8;d6s8;s4d7;s6;s13;s7w14;s8;s16;;;s17s18s19;s9;s21;d13;d21;s11s14;s10s17;s12;s20;s1;s2;s3;s4;s5;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s27;s28;/rC:1.584,2.0818,0;-.8402,-3.5092,0;2.5923,2.0818,0;-1.7146,-3.0134,0;.0156,-2,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;.0205,-3,0;3.0937,1.2078,0;1.5812,.3442,0;-1.7283,-2.0084,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;4.7261,-1.6691,0;.8904,-3.4933,0;1.7525,-2.9865,0;-.6464,1.6607,0;.8982,-4.4932,0;.9156,-.4022,0;4.0799,.9981,0;-2.5982,-1.5151,0;3.7751,-1.9781,0;1.3344,2.5151,0;-.8356,-4.0092,0;2.8429,2.5145,0;-2.1449,-3.268,0;.447,-1.7472,0;-1.2978,-.2563,0;3.5141,-.8478,0;2.8596,-.7087,0;4.6745,.0993,0;5.5227,-.8845,0;5.8317,-1.8356,0;6.1527,-1.2056,0;4.5596,-2.7746,0;5.5107,-2.4656,0;5.1896,-3.0957,0;-3.0293,-1.7685,0;3.6711,-2.4671,0;
Duplicates	CHEMBL5197363_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197363_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197363_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197363_t0.sdf