CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190187_t0 (2532361)

Formula C₁₈H₁₀N₄O₇

MW 394.3

InChIKey FZYNHFGILAXNSV-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.72

logP 2.0439

PSA 161.99

MR 101.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.84356

PM7_Total_Energy_ev -5153.72391

PM7_Electronic_Energy_ev -37469.46537

PM7_Dipole_Debye 6.71608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 363.85

PM7_COSMO_Volue_cubic_ang 402.42

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.723

PM7_Electronigativity_ev 5.723

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 4.2436808758745785

OPENEYE_Name 2-(2,4-dioxo-1~{H}-pyrimidin-5-yl)-5-(3-nitrophenoxy)isoindoline-1,3-dione

SMILES c1cc(cc(c1)Oc2ccc3c(c2)C(=O)N(C3=O)c4c[nH]c(=O)[nH]c4=O)[N+](=O)[O-]

Canonical_SMILES O=C1c2cc(ccc2C(=O)N1c1c[nH]c(=O)[nH]c1=O)Oc1cccc(c1)[N](=O)O

InChI 1/C18H10N4O7/c23-15-14(8-19-18(26)20-15)21-16(24)12-5-4-11(7-13(12)17(21)25)29-10-3-1-2-9(6-10)22(27)28/h1-8H,(H2,19,20,23,26)/f/h19-20H

InChI_3D 1S/C18H11N4O7/c23-15-14(8-19-18(26)20-15)21-16(24)12-5-4-11(7-13(12)17(21)25)29-10-3-1-2-9(6-10)22(27)28/h1-8H,(H,27,28)(H2,19,20,23,26)

AuxInfo 1/1/N:1,3,4,5,2,7,6,13,10,12,11,8,9,16,17,14,15,18,19,20,21,22,26,24,25,27,23,28,29/E:(27,28)/F:m/E:m/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s6d8;s3d7;s5d6;d4s7;;s8;s9;d13;s16;;s13s18;s17s18;s14s15s16;s10;s22;d14;d15;d17;d18;d22;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s19;s20;/rC:-2.3783,-4.397,0;.868,.5079,0;-1.5101,-4.8933,0;-2.3797,-3.3918,0;;.868,-1.5037,0;-.6447,-3.3894,0;1.736,0,0;1.736,-1.0071,0;-.6433,-4.3946,0;0,-1.0058,0;-1.5129,-2.8829,0;4.7895,.3662,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;4.787,-1.3688,0;6.2907,-.5032,0;5.7944,.3707,0;5.787,-1.3729,0;3.2858,-.5036,0;.2227,-4.8946,0;1.0888,-4.3947,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2859,-2.2342,0;7.2907,-.5074,0;.2227,-5.8946,0;-1.5143,-1.8829,0;-2.8106,-4.6483,0;.868,1.0079,0;-1.5094,-5.3933,0;-2.8138,-3.1437,0;-.4337,.2487,0;.8677,-2.0037,0;-.2113,-3.1401,0;4.5388,.7989,0;6.045,.8034,0;6.0359,-1.8066,0;

Duplicates CHEMBL5190187_t0;CHEMBL5190187_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190187_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190187_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190187_t0.sdf

Formula	C₁₈H₁₀N₄O₇
MW	394.3
InChIKey	FZYNHFGILAXNSV-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.72
logP	2.0439
PSA	161.99
MR	101.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.84356
PM7_Total_Energy_ev	-5153.72391
PM7_Electronic_Energy_ev	-37469.46537
PM7_Dipole_Debye	6.71608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	363.85
PM7_COSMO_Volue_cubic_ang	402.42
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.723
PM7_Electronigativity_ev	5.723
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	4.2436808758745785
OPENEYE_Name	2-(2,4-dioxo-1~{H}-pyrimidin-5-yl)-5-(3-nitrophenoxy)isoindoline-1,3-dione
SMILES	c1cc(cc(c1)Oc2ccc3c(c2)C(=O)N(C3=O)c4c[nH]c(=O)[nH]c4=O)[N+](=O)[O-]
Canonical_SMILES	O=C1c2cc(ccc2C(=O)N1c1c[nH]c(=O)[nH]c1=O)Oc1cccc(c1)[N](=O)O
InChI	1/C18H10N4O7/c23-15-14(8-19-18(26)20-15)21-16(24)12-5-4-11(7-13(12)17(21)25)29-10-3-1-2-9(6-10)22(27)28/h1-8H,(H2,19,20,23,26)/f/h19-20H
InChI_3D	1S/C18H11N4O7/c23-15-14(8-19-18(26)20-15)21-16(24)12-5-4-11(7-13(12)17(21)25)29-10-3-1-2-9(6-10)22(27)28/h1-8H,(H,27,28)(H2,19,20,23,26)
AuxInfo	1/1/N:1,3,4,5,2,7,6,13,10,12,11,8,9,16,17,14,15,18,19,20,21,22,26,24,25,27,23,28,29/E:(27,28)/F:m/E:m/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s6d8;s3d7;s5d6;d4s7;;s8;s9;d13;s16;;s13s18;s17s18;s14s15s16;s10;s22;d14;d15;d17;d18;d22;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s19;s20;/rC:-2.3783,-4.397,0;.868,.5079,0;-1.5101,-4.8933,0;-2.3797,-3.3918,0;;.868,-1.5037,0;-.6447,-3.3894,0;1.736,0,0;1.736,-1.0071,0;-.6433,-4.3946,0;0,-1.0058,0;-1.5129,-2.8829,0;4.7895,.3662,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;4.787,-1.3688,0;6.2907,-.5032,0;5.7944,.3707,0;5.787,-1.3729,0;3.2858,-.5036,0;.2227,-4.8946,0;1.0888,-4.3947,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2859,-2.2342,0;7.2907,-.5074,0;.2227,-5.8946,0;-1.5143,-1.8829,0;-2.8106,-4.6483,0;.868,1.0079,0;-1.5094,-5.3933,0;-2.8138,-3.1437,0;-.4337,.2487,0;.8677,-2.0037,0;-.2113,-3.1401,0;4.5388,.7989,0;6.045,.8034,0;6.0359,-1.8066,0;
Duplicates	CHEMBL5190187_t0;CHEMBL5190187_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190187_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190187_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190187_t0.sdf