CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190836 (104719)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey BSMILTTURCQDGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.6029

PSA 57.61

MR 57.4968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.52092

PM7_Total_Energy_ev -2571.30041

PM7_Electronic_Energy_ev -14674.28202

PM7_Dipole_Debye 2.05366

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.411

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 230.47

PM7_COSMO_Volue_cubic_ang 238.49

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 10.411

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -5.9385

PM7_Electronigativity_ev 5.9385

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 3.9425133873672444

OPENEYE_Name 2-(3-hydroxypropyl)isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CCCO

Canonical_SMILES OCCCN1C(=O)c2c(C1=O)cccc2

InChI 1/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2

InChI_3D 1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2

AuxInfo 1/0/N:1,2,9,3,4,10,11,5,6,7,8,12,15,13,14/E:(1,2)(4,5)(8,9)(10,11)(14,15)/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s9;s9;s7s8s10;d7;d8;s11;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;4.2858,-.5035,0;6.2858,-.5034,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2858,-.5034,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.2858,-.0035,0;5.2858,-1.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;7.5358,-.0703,0;

Duplicates ChEBI190836

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190836.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	BSMILTTURCQDGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.6029
PSA	57.61
MR	57.4968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.52092
PM7_Total_Energy_ev	-2571.30041
PM7_Electronic_Energy_ev	-14674.28202
PM7_Dipole_Debye	2.05366
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.411
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	230.47
PM7_COSMO_Volue_cubic_ang	238.49
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	10.411
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-5.9385
PM7_Electronigativity_ev	5.9385
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	3.9425133873672444
OPENEYE_Name	2-(3-hydroxypropyl)isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CCCO
Canonical_SMILES	OCCCN1C(=O)c2c(C1=O)cccc2
InChI	1/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2
InChI_3D	1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2
AuxInfo	1/0/N:1,2,9,3,4,10,11,5,6,7,8,12,15,13,14/E:(1,2)(4,5)(8,9)(10,11)(14,15)/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s9;s9;s7s8s10;d7;d8;s11;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;4.2858,-.5035,0;6.2858,-.5034,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2858,-.5034,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.2858,-.0035,0;5.2858,-1.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;7.5358,-.0703,0;
Duplicates	ChEBI190836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190836.sdf