CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187914 (102289)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey FQRSABMKACVJDD-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.2569

PSA 46.17

MR 61.4262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.72266

PM7_Total_Energy_ev -2426.09313

PM7_Electronic_Energy_ev -14568.42534

PM7_Dipole_Debye 5.91226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 232.01

PM7_COSMO_Volue_cubic_ang 250.7

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.4780379790288354

OPENEYE_Name 5-~{tert}-butylindoline-2,3-dione

SMILES c1cc2c(cc1C(C)(C)C)C(=O)C(=O)N2

Canonical_SMILES O=C1Nc2c(C1=O)cc(cc2)C(C)(C)C

InChI 1/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)

AuxInfo 1/1/N:9,10,11,1,2,3,5,4,6,7,8,12,13,14,15/E:(1,2,3)/F:m/E:m/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;;;;s5s9s10s11;s6s8;d7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1134,-1.7992,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-2.1633,-1.2531,0;2.8483,1.7924,0;

Duplicates ChEBI187914

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187914.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	FQRSABMKACVJDD-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.2569
PSA	46.17
MR	61.4262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.72266
PM7_Total_Energy_ev	-2426.09313
PM7_Electronic_Energy_ev	-14568.42534
PM7_Dipole_Debye	5.91226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	232.01
PM7_COSMO_Volue_cubic_ang	250.7
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.4780379790288354
OPENEYE_Name	5-~{tert}-butylindoline-2,3-dione
SMILES	c1cc2c(cc1C(C)(C)C)C(=O)C(=O)N2
Canonical_SMILES	O=C1Nc2c(C1=O)cc(cc2)C(C)(C)C
InChI	1/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)
AuxInfo	1/1/N:9,10,11,1,2,3,5,4,6,7,8,12,13,14,15/E:(1,2,3)/F:m/E:m/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;;;;s5s9s10s11;s6s8;d7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1134,-1.7992,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-2.1633,-1.2531,0;2.8483,1.7924,0;
Duplicates	ChEBI187914
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187914.sdf