CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181542 (97063)

Formula C₁₅H₁₇NO₄

MW 275.3

InChIKey ZSSDQYBHZQJKGP-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.561

PSA 64.63

MR 78.5237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.79249

PM7_Total_Energy_ev -3438.5892

PM7_Electronic_Energy_ev -23184.19866

PM7_Dipole_Debye 5.42355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 305.27

PM7_COSMO_Volue_cubic_ang 329.03

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -5.37

PM7_Electronigativity_ev 5.37

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.5330678755207057

OPENEYE_Name 4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindoline-1,3-dione

SMILES c1c2c(c(c(c1OCC=C(C)C)C)OC)C(=O)NC2=O

Canonical_SMILES COc1c(C)c(OCC=C(C)C)cc2c1C(=O)NC2=O

InChI 1/C15H17NO4/c1-8(2)5-6-20-11-7-10-12(13(19-4)9(11)3)15(18)16-14(10)17/h5,7H,6H2,1-4H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C15H17NO4/c1-8(2)5-6-20-11-7-10-12(13(19-4)9(11)3)15(18)16-14(10)17/h5,7H,6H2,1-4H3,(H,16,17,18)

AuxInfo 1/1/N:12,13,11,14,9,15,1,10,4,2,5,3,6,7,8,16,17,18,19,20/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;;d9;s4;s10;s10;;s9;s7s8;d7;d8;s6s14;s5s15;s1;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;-3.2478,-.8854,0;-4.1131,-1.3866,0;-.8675,.4975,0;-4.9798,-.8878,0;-4.1117,-2.3866,0;1.734,2.0079,0;-2.381,-1.3841,0;3.2858,-.5036,0;3.0028,-2.2695,0;3.0028,1.262,0;.868,1.5079,0;-1.5143,-1.8829,0;.8677,-2.0037,0;-3.2485,-.3854,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-4.7304,-.4544,0;-5.2292,-1.3211,0;-5.4132,-.6384,0;-4.6117,-2.3873,0;-3.6117,-2.3859,0;-4.111,-2.8866,0;1.484,2.4409,0;2.167,2.2579,0;1.984,1.5749,0;-2.6304,-1.8175,0;-2.1316,-.9508,0;3.7858,-.5036,0;

Duplicates ChEBI181542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181542.sdf

Formula	C₁₅H₁₇NO₄
MW	275.3
InChIKey	ZSSDQYBHZQJKGP-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.561
PSA	64.63
MR	78.5237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.79249
PM7_Total_Energy_ev	-3438.5892
PM7_Electronic_Energy_ev	-23184.19866
PM7_Dipole_Debye	5.42355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	305.27
PM7_COSMO_Volue_cubic_ang	329.03
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-5.37
PM7_Electronigativity_ev	5.37
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.5330678755207057
OPENEYE_Name	4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindoline-1,3-dione
SMILES	c1c2c(c(c(c1OCC=C(C)C)C)OC)C(=O)NC2=O
Canonical_SMILES	COc1c(C)c(OCC=C(C)C)cc2c1C(=O)NC2=O
InChI	1/C15H17NO4/c1-8(2)5-6-20-11-7-10-12(13(19-4)9(11)3)15(18)16-14(10)17/h5,7H,6H2,1-4H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H17NO4/c1-8(2)5-6-20-11-7-10-12(13(19-4)9(11)3)15(18)16-14(10)17/h5,7H,6H2,1-4H3,(H,16,17,18)
AuxInfo	1/1/N:12,13,11,14,9,15,1,10,4,2,5,3,6,7,8,16,17,18,19,20/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;;d9;s4;s10;s10;;s9;s7s8;d7;d8;s6s14;s5s15;s1;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;-3.2478,-.8854,0;-4.1131,-1.3866,0;-.8675,.4975,0;-4.9798,-.8878,0;-4.1117,-2.3866,0;1.734,2.0079,0;-2.381,-1.3841,0;3.2858,-.5036,0;3.0028,-2.2695,0;3.0028,1.262,0;.868,1.5079,0;-1.5143,-1.8829,0;.8677,-2.0037,0;-3.2485,-.3854,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-4.7304,-.4544,0;-5.2292,-1.3211,0;-5.4132,-.6384,0;-4.6117,-2.3873,0;-3.6117,-2.3859,0;-4.111,-2.8866,0;1.484,2.4409,0;2.167,2.2579,0;1.984,1.5749,0;-2.6304,-1.8175,0;-2.1316,-.9508,0;3.7858,-.5036,0;
Duplicates	ChEBI181542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181542.sdf