CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105085_t0 (5281)

Formula C₁₇H₁₀N₄O₅

MW 350.29

InChIKey LHWCUCATHBJSQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.7935

PSA 125.96

MR 91.7415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.55008

PM7_Total_Energy_ev -4438.42537

PM7_Electronic_Energy_ev -30881.03463

PM7_Dipole_Debye 6.67121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.486

PM7_LUMO_Energy_ev -1.811

PM7_COSMO_Area_square_ang 338.98

PM7_COSMO_Volue_cubic_ang 370.93

PM7_Electron_Affinity_ev 1.811

PM7_Ionization_Energy_ev 10.486

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -6.1485

PM7_Electronigativity_ev 6.1485

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 4.357815821325649

OPENEYE_Name 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3nc(no3)c4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)c1noc(n1)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C17H10N4O5/c22-16-12-3-1-2-4-13(12)17(23)20(16)9-14-18-15(19-26-14)10-5-7-11(8-6-10)21(24)25/h1-8H,9H2

InChI_3D 1S/C17H11N4O5/c22-16-12-3-1-2-4-13(12)17(23)20(16)9-14-18-15(19-26-14)10-5-7-11(8-6-10)21(24)25/h1-8H,9H2,(H,24,25)

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,17,9,12,10,11,14,13,15,16,18,19,20,21,23,24,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(22,23)(24,25)/CRV:21.5/rA:36nCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s10;s11;s14;s13d14;d13;s15s16s17;s12;s21;d15;d16;d21;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:;0,-1.0058,0;8.5449,-1.1861,0;7.5229,-2.5882,0;.868,.5079,0;.868,-1.5037,0;9.3572,-1.7782,0;8.3352,-3.1803,0;7.6318,-1.5941,0;1.736,0,0;1.736,-1.0071,0;9.2564,-2.7783,0;6.8237,-1.005,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;5.8711,-1.3142,0;6.8265,-.0035,0;3.2858,-.5036,0;10.0645,-3.3674,0;10.9787,-2.962,0;3.0029,1.262,0;3.0028,-2.2695,0;9.9585,-4.3617,0;5.8713,.3077,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5972,-.6889,0;7.0655,-2.7902,0;.868,1.0079,0;.8677,-2.0037,0;9.8136,-1.5742,0;8.2807,-3.6773,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL105085_t0;CHEMBL105085_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105085_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105085_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105085_t0.sdf

Formula	C₁₇H₁₀N₄O₅
MW	350.29
InChIKey	LHWCUCATHBJSQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.7935
PSA	125.96
MR	91.7415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.55008
PM7_Total_Energy_ev	-4438.42537
PM7_Electronic_Energy_ev	-30881.03463
PM7_Dipole_Debye	6.67121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.486
PM7_LUMO_Energy_ev	-1.811
PM7_COSMO_Area_square_ang	338.98
PM7_COSMO_Volue_cubic_ang	370.93
PM7_Electron_Affinity_ev	1.811
PM7_Ionization_Energy_ev	10.486
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-6.1485
PM7_Electronigativity_ev	6.1485
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	4.357815821325649
OPENEYE_Name	2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3nc(no3)c4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)c1noc(n1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C17H10N4O5/c22-16-12-3-1-2-4-13(12)17(23)20(16)9-14-18-15(19-26-14)10-5-7-11(8-6-10)21(24)25/h1-8H,9H2
InChI_3D	1S/C17H11N4O5/c22-16-12-3-1-2-4-13(12)17(23)20(16)9-14-18-15(19-26-14)10-5-7-11(8-6-10)21(24)25/h1-8H,9H2,(H,24,25)
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,17,9,12,10,11,14,13,15,16,18,19,20,21,23,24,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(22,23)(24,25)/CRV:21.5/rA:36nCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s10;s11;s14;s13d14;d13;s15s16s17;s12;s21;d15;d16;d21;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:;0,-1.0058,0;8.5449,-1.1861,0;7.5229,-2.5882,0;.868,.5079,0;.868,-1.5037,0;9.3572,-1.7782,0;8.3352,-3.1803,0;7.6318,-1.5941,0;1.736,0,0;1.736,-1.0071,0;9.2564,-2.7783,0;6.8237,-1.005,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;5.8711,-1.3142,0;6.8265,-.0035,0;3.2858,-.5036,0;10.0645,-3.3674,0;10.9787,-2.962,0;3.0029,1.262,0;3.0028,-2.2695,0;9.9585,-4.3617,0;5.8713,.3077,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5972,-.6889,0;7.0655,-2.7902,0;.868,1.0079,0;.8677,-2.0037,0;9.8136,-1.5742,0;8.2807,-3.6773,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL105085_t0;CHEMBL105085_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105085_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105085_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105085_t0.sdf