CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10116 (4661)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey DSOITGJEUKHAJN-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.9208

PSA 47.56

MR 78.1022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.00269

PM7_Total_Energy_ev -3170.40429

PM7_Electronic_Energy_ev -21617.86399

PM7_Dipole_Debye 3.84886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 302.91

PM7_COSMO_Volue_cubic_ang 325.42

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.596185727677525

OPENEYE_Name 4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindolin-1-one

SMILES c1c2c(c(c(c1OCC=C(C)C)C)OC)CNC2=O

Canonical_SMILES COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O

InChI 1/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)

AuxInfo 1/1/N:12,13,11,14,8,15,1,10,9,4,2,3,5,6,7,16,17,18,19/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;;d8;s3;s4;s9;s9;;s8;s7s10;d7;s6s14;s5s15;s1;s8;s10;s10;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;-3.2478,-.8854,0;-4.1131,-1.3866,0;2.6938,.311,0;-.8675,.4975,0;-4.9798,-.8878,0;-4.1117,-2.3866,0;1.734,2.7579,0;-2.381,-1.3841,0;3.2858,-.5036,0;3.0028,-2.2695,0;.868,2.2579,0;-1.5143,-1.8829,0;.8677,-2.0037,0;-3.2485,-.3854,0;2.4905,.7678,0;3.1268,.561,0;-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;1.484,3.1909,0;2.167,3.0079,0;1.984,2.3249,0;-2.6304,-1.8175,0;-2.1316,-.9508,0;3.7858,-.5036,0;

Duplicates ChEBI10116

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10116.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	DSOITGJEUKHAJN-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.9208
PSA	47.56
MR	78.1022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.00269
PM7_Total_Energy_ev	-3170.40429
PM7_Electronic_Energy_ev	-21617.86399
PM7_Dipole_Debye	3.84886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	302.91
PM7_COSMO_Volue_cubic_ang	325.42
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.596185727677525
OPENEYE_Name	4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindolin-1-one
SMILES	c1c2c(c(c(c1OCC=C(C)C)C)OC)CNC2=O
Canonical_SMILES	COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O
InChI	1/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)
AuxInfo	1/1/N:12,13,11,14,8,15,1,10,9,4,2,3,5,6,7,16,17,18,19/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;;d8;s3;s4;s9;s9;;s8;s7s10;d7;s6s14;s5s15;s1;s8;s10;s10;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;-3.2478,-.8854,0;-4.1131,-1.3866,0;2.6938,.311,0;-.8675,.4975,0;-4.9798,-.8878,0;-4.1117,-2.3866,0;1.734,2.7579,0;-2.381,-1.3841,0;3.2858,-.5036,0;3.0028,-2.2695,0;.868,2.2579,0;-1.5143,-1.8829,0;.8677,-2.0037,0;-3.2485,-.3854,0;2.4905,.7678,0;3.1268,.561,0;-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;1.484,3.1909,0;2.167,3.0079,0;1.984,2.3249,0;-2.6304,-1.8175,0;-2.1316,-.9508,0;3.7858,-.5036,0;
Duplicates	ChEBI10116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10116.sdf