CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188445_s0 (102770)

Formula C₁₀H₈NO₃

MW 190.18

InChIKey ILGMGHZPXRDCCS-JGAMSKFZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

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 0.54

logP 1.335

PSA 66.4

MR 53.1205

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.12279

PM7_Total_Energy_ev -2410.3763

PM7_Electronic_Energy_ev -12927.33318

PM7_Dipole_Debye 17.07934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.605

PM7_LUMO_Energy_ev 2.42

PM7_COSMO_Area_square_ang 206.17

PM7_COSMO_Volue_cubic_ang 215.75

PM7_Electron_Affinity_ev -2.42

PM7_Ionization_Energy_ev 4.605

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -1.0925

PM7_Electronigativity_ev 1.0925

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 0.1699012455516014

OPENEYE_Name 2-[(3~{S})-2-oxoindolin-3-yl]acetate

SMILES c1ccc2c(c1)C(C(=O)N2)CC(=O)[O-]

Canonical_SMILES OC(=O)C[C@@H]1C(=O)Nc2c1cccc2

InChI 1/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1/fC10H8NO3/h11H/q-1

InChI_3D 1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,9,6,8,7,11,12,14,13/E:(12,13)/F:m/E:m/rA:22cCCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s8s9;s6s7;s8;d7;d8;s1;s2;s3;s4;s9;s10;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0753,-1.6876,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.6938,1.3169,0;5.9414,-1.1876,0;4.2858,.5024,0;5.0753,-2.6876,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.9593,-1.6206,0;4.4593,-.7546,0;2.8483,1.7924,0;

Duplicates ChEBI188445_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188445_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188445_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188445_s0.sdf

Formula	C₁₀H₈NO₃
MW	190.18
InChIKey	ILGMGHZPXRDCCS-JGAMSKFZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
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	0.54
logP	1.335
PSA	66.4
MR	53.1205
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.12279
PM7_Total_Energy_ev	-2410.3763
PM7_Electronic_Energy_ev	-12927.33318
PM7_Dipole_Debye	17.07934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.605
PM7_LUMO_Energy_ev	2.42
PM7_COSMO_Area_square_ang	206.17
PM7_COSMO_Volue_cubic_ang	215.75
PM7_Electron_Affinity_ev	-2.42
PM7_Ionization_Energy_ev	4.605
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-1.0925
PM7_Electronigativity_ev	1.0925
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	0.1699012455516014
OPENEYE_Name	2-[(3~{S})-2-oxoindolin-3-yl]acetate
SMILES	c1ccc2c(c1)C(C(=O)N2)CC(=O)[O-]
Canonical_SMILES	OC(=O)C[C@@H]1C(=O)Nc2c1cccc2
InChI	1/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1/fC10H8NO3/h11H/q-1
InChI_3D	1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,9,6,8,7,11,12,14,13/E:(12,13)/F:m/E:m/rA:22cCCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s8s9;s6s7;s8;d7;d8;s1;s2;s3;s4;s9;s10;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0753,-1.6876,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.6938,1.3169,0;5.9414,-1.1876,0;4.2858,.5024,0;5.0753,-2.6876,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.9593,-1.6206,0;4.4593,-.7546,0;2.8483,1.7924,0;
Duplicates	ChEBI188445_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188445_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188445_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188445_s0.sdf