CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197805_t0 (2540700)

Formula C₂₀H₁₇NO₆

MW 367.36

InChIKey XZWHTSAPKRTZCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.7

PSA 105.42

MR 98.0258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.54325

PM7_Total_Energy_ev -4639.83812

PM7_Electronic_Energy_ev -34287.62073

PM7_Dipole_Debye 6.32357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 370.46

PM7_COSMO_Volue_cubic_ang 412.77

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -5.638

PM7_Electronigativity_ev 5.638

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 4.018589633375474

OPENEYE_Name (2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[(4-nitrophenyl)methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one

SMILES c1cc2c(c3c1C(=O)C(=Cc4ccc(cc4)[N+](=O)[O-])O3)CC(O2)C(C)(C)O

Canonical_SMILES O=C1/C(=C/c2ccc(cc2)[N](=O)O)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C

InChI 1/C20H17NO6/c1-20(2,23)17-10-14-15(26-17)8-7-13-18(22)16(27-19(13)14)9-11-3-5-12(6-4-11)21(24)25/h3-9,17,23H,10H2,1-2H3

InChI_3D 1S/C20H18NO6/c1-20(2,23)17-10-14-15(26-17)8-7-13-18(22)16(27-19(13)14)9-11-3-5-12(6-4-11)21(24)25/h3-9,17,23H,10H2,1-2H3,(H,24,25)/b16-9-/t17-/m1/s1

AuxInfo 1/0/N:18,19,2,3,4,5,1,6,15,16,8,10,7,9,11,14,17,13,12,20,21,23,27,22,24,26,25/E:(1,2)(3,4)(5,6)(24,25)/CRV:21.5/rA:44cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s7;s13;s8w14;s9;s16;;;s17s18s19;s10;s21;d13;d21;s12s14;s11s17;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s27;/rC:1.584,2.0818,0;-1.7239,-2.0058,0;.0111,-1.9975,0;-1.719,-3.011,0;.016,-3.0027,0;2.5923,2.0818,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;-.8491,-3.5145,0;3.0937,1.2078,0;1.5812,.3442,0;.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;-.8443,-4.5145,0;-1.7079,-5.0187,0;-.6464,1.6607,0;.0242,-5.0103,0;.9156,-.4022,0;4.0799,.9981,0;3.7751,-1.9781,0;1.3344,2.5151,0;-2.1577,-1.7573,0;.4425,-1.7448,0;-2.1516,-3.2618,0;.4509,-3.2493,0;2.8429,2.5145,0;-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;3.6711,-2.4671,0;

Duplicates CHEMBL5197805_t0;CHEMBL5197805_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197805_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197805_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197805_t0.sdf

Formula	C₂₀H₁₇NO₆
MW	367.36
InChIKey	XZWHTSAPKRTZCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.7
PSA	105.42
MR	98.0258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.54325
PM7_Total_Energy_ev	-4639.83812
PM7_Electronic_Energy_ev	-34287.62073
PM7_Dipole_Debye	6.32357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	370.46
PM7_COSMO_Volue_cubic_ang	412.77
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-5.638
PM7_Electronigativity_ev	5.638
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	4.018589633375474
OPENEYE_Name	(2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[(4-nitrophenyl)methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one
SMILES	c1cc2c(c3c1C(=O)C(=Cc4ccc(cc4)[N+](=O)[O-])O3)CC(O2)C(C)(C)O
Canonical_SMILES	O=C1/C(=C/c2ccc(cc2)[N](=O)O)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C
InChI	1/C20H17NO6/c1-20(2,23)17-10-14-15(26-17)8-7-13-18(22)16(27-19(13)14)9-11-3-5-12(6-4-11)21(24)25/h3-9,17,23H,10H2,1-2H3
InChI_3D	1S/C20H18NO6/c1-20(2,23)17-10-14-15(26-17)8-7-13-18(22)16(27-19(13)14)9-11-3-5-12(6-4-11)21(24)25/h3-9,17,23H,10H2,1-2H3,(H,24,25)/b16-9-/t17-/m1/s1
AuxInfo	1/0/N:18,19,2,3,4,5,1,6,15,16,8,10,7,9,11,14,17,13,12,20,21,23,27,22,24,26,25/E:(1,2)(3,4)(5,6)(24,25)/CRV:21.5/rA:44cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s7;s13;s8w14;s9;s16;;;s17s18s19;s10;s21;d13;d21;s12s14;s11s17;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s27;/rC:1.584,2.0818,0;-1.7239,-2.0058,0;.0111,-1.9975,0;-1.719,-3.011,0;.016,-3.0027,0;2.5923,2.0818,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;-.8491,-3.5145,0;3.0937,1.2078,0;1.5812,.3442,0;.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;-.8443,-4.5145,0;-1.7079,-5.0187,0;-.6464,1.6607,0;.0242,-5.0103,0;.9156,-.4022,0;4.0799,.9981,0;3.7751,-1.9781,0;1.3344,2.5151,0;-2.1577,-1.7573,0;.4425,-1.7448,0;-2.1516,-3.2618,0;.4509,-3.2493,0;2.8429,2.5145,0;-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;3.6711,-2.4671,0;
Duplicates	CHEMBL5197805_t0;CHEMBL5197805_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197805_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197805_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197805_t0.sdf