CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16050 (5363)

Formula C₁₀H₇NO₃

MW 189.17

InChIKey LPGDEHBASRKTDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.8274

PSA 54.45

MR 52.0645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.71075

PM7_Total_Energy_ev -2394.3916

PM7_Electronic_Energy_ev -12852.86494

PM7_Dipole_Debye 2.3517

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 201.65

PM7_COSMO_Volue_cubic_ang 209.53

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -5.743

PM7_Electronigativity_ev 5.743

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 3.9746986020727886

OPENEYE_Name 1-acetylindoline-2,3-dione

SMILES c1ccc2c(c1)C(=O)C(=O)N2C(=O)C

Canonical_SMILES O=C1c2ccccc2N(C1=O)C(=O)C

InChI 1/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

InChI_3D 1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

AuxInfo 1/0/N:10,1,2,3,4,9,5,6,7,8,11,14,12,13/rA:21nCCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s6s8s9;d7;d8;d9;s1;s2;s3;s4;s10;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,2.268,0;2.3337,3.0111,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;3.981,2.4759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.7052,3.3457,0;1.9991,3.3827,0;1.9621,2.6765,0;

Duplicates ChEBI16050

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16050.sdf

Formula	C₁₀H₇NO₃
MW	189.17
InChIKey	LPGDEHBASRKTDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.8274
PSA	54.45
MR	52.0645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.71075
PM7_Total_Energy_ev	-2394.3916
PM7_Electronic_Energy_ev	-12852.86494
PM7_Dipole_Debye	2.3517
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	201.65
PM7_COSMO_Volue_cubic_ang	209.53
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-5.743
PM7_Electronigativity_ev	5.743
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	3.9746986020727886
OPENEYE_Name	1-acetylindoline-2,3-dione
SMILES	c1ccc2c(c1)C(=O)C(=O)N2C(=O)C
Canonical_SMILES	O=C1c2ccccc2N(C1=O)C(=O)C
InChI	1/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
InChI_3D	1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
AuxInfo	1/0/N:10,1,2,3,4,9,5,6,7,8,11,14,12,13/rA:21nCCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s6s8s9;d7;d8;d9;s1;s2;s3;s4;s10;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,2.268,0;2.3337,3.0111,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;3.981,2.4759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.7052,3.3457,0;1.9991,3.3827,0;1.9621,2.6765,0;
Duplicates	ChEBI16050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16050.sdf