CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34866 (11307)

Formula C₁₅H₁₁NO₂

MW 237.26

InChIKey WITXFYCLPDFRNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.4207

PSA 37.38

MR 71.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.25542

PM7_Total_Energy_ev -2766.8917

PM7_Electronic_Energy_ev -17742.53788

PM7_Dipole_Debye 2.19914

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 256.06

PM7_COSMO_Volue_cubic_ang 280.33

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.568

PM7_Electronigativity_ev 5.568

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.727172878095696

OPENEYE_Name 2-benzylisoindoline-1,3-dione

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3C2=O

Canonical_SMILES O=C1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI 1/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2

InChI_3D 1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,15,12,10,11,13,14,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(17,18)/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12;s13s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:7.2962,-.5034,0;;0,-1.0058,0;6.7988,-1.3709,0;6.7986,.3641,0;.868,.5079,0;.868,-1.5037,0;5.7936,-1.371,0;5.7934,.364,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.7962,-.5033,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0494,-1.8035,0;7.0493,.7968,0;.868,1.0079,0;.8677,-2.0037,0;5.5449,-1.8047,0;5.5447,.7978,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates ChEBI34866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34866.sdf

Formula	C₁₅H₁₁NO₂
MW	237.26
InChIKey	WITXFYCLPDFRNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.4207
PSA	37.38
MR	71.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.25542
PM7_Total_Energy_ev	-2766.8917
PM7_Electronic_Energy_ev	-17742.53788
PM7_Dipole_Debye	2.19914
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	256.06
PM7_COSMO_Volue_cubic_ang	280.33
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.568
PM7_Electronigativity_ev	5.568
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.727172878095696
OPENEYE_Name	2-benzylisoindoline-1,3-dione
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3C2=O
Canonical_SMILES	O=C1N(Cc2ccccc2)C(=O)c2c1cccc2
InChI	1/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChI_3D	1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,15,12,10,11,13,14,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(17,18)/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12;s13s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:7.2962,-.5034,0;;0,-1.0058,0;6.7988,-1.3709,0;6.7986,.3641,0;.868,.5079,0;.868,-1.5037,0;5.7936,-1.371,0;5.7934,.364,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.7962,-.5033,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0494,-1.8035,0;7.0493,.7968,0;.868,1.0079,0;.8677,-2.0037,0;5.5449,-1.8047,0;5.5447,.7978,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	ChEBI34866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34866.sdf