CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34864_t0 (11305)

Formula C₁₅H₁₀N₂O₄

MW 282.26

InChIKey QKWWUOQTLINZES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.7435

PSA 87.04

MR 78.4495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.02157

PM7_Total_Energy_ev -3527.29533

PM7_Electronic_Energy_ev -22771.95729

PM7_Dipole_Debye 6.50704

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.565

PM7_LUMO_Energy_ev -1.705

PM7_COSMO_Area_square_ang 284.32

PM7_COSMO_Volue_cubic_ang 311.05

PM7_Electron_Affinity_ev 1.705

PM7_Ionization_Energy_ev 10.565

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -6.135

PM7_Electronigativity_ev 6.135

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 4.248106659142212

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

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)[N+](=O)[O-]

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

InChI 1/C15H10N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2

InChI_3D 1S/C15H11N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2,(H,20,21)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,11,12,9,10,13,14,16,17,19,20,18,21/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(20,21)/CRV:17.5/rA:31nCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11;s13s14s15;s12;s17;d13;d14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;8.2962,-.5033,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7963,-1.3693,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates ChEBI34864_t0;ChEBI34864_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34864_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34864_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34864_t0.sdf

Formula	C₁₅H₁₀N₂O₄
MW	282.26
InChIKey	QKWWUOQTLINZES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.7435
PSA	87.04
MR	78.4495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.02157
PM7_Total_Energy_ev	-3527.29533
PM7_Electronic_Energy_ev	-22771.95729
PM7_Dipole_Debye	6.50704
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.565
PM7_LUMO_Energy_ev	-1.705
PM7_COSMO_Area_square_ang	284.32
PM7_COSMO_Volue_cubic_ang	311.05
PM7_Electron_Affinity_ev	1.705
PM7_Ionization_Energy_ev	10.565
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-6.135
PM7_Electronigativity_ev	6.135
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	4.248106659142212
OPENEYE_Name	2-[(4-nitrophenyl)methyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C15H10N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2
InChI_3D	1S/C15H11N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2,(H,20,21)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,11,12,9,10,13,14,16,17,19,20,18,21/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(20,21)/CRV:17.5/rA:31nCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11;s13s14s15;s12;s17;d13;d14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;8.2962,-.5033,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7963,-1.3693,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	ChEBI34864_t0;ChEBI34864_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34864_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34864_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34864_t0.sdf