CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181565_s0 (97073)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey MHLHEINWUCSPTL-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.439

PSA 86.63

MR 54.1653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.85587

PM7_Total_Energy_ev -2717.56677

PM7_Electronic_Energy_ev -15445.28544

PM7_Dipole_Debye 4.1229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 212.78

PM7_COSMO_Volue_cubic_ang 227.71

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 2.8029602246675838

OPENEYE_Name 2-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]acetic acid

SMILES c1ccc2c(c1)C(C(=O)N2)(CC(=O)O)O

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

InChI 1/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,6,8,7,9,11,13,14,12,15/E:(12,13)/F:1,2,3,4,10,5,6,8,7,9,11,14,13,12,15/rA:24cCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s8s9;s6s7;d7;d8;s8;s9;s1;s2;s3;s4;s10;s10;s11;s14;s15;/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;4.4258,-1.3126,0;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;4.4258,-2.3126,0;5.2919,-.8126,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;5.7249,-1.0626,0;1.4846,-1.9634,0;

Duplicates ChEBI181565_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181565_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181565_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181565_s0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	MHLHEINWUCSPTL-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.439
PSA	86.63
MR	54.1653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.85587
PM7_Total_Energy_ev	-2717.56677
PM7_Electronic_Energy_ev	-15445.28544
PM7_Dipole_Debye	4.1229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	212.78
PM7_COSMO_Volue_cubic_ang	227.71
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	2.8029602246675838
OPENEYE_Name	2-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]acetic acid
SMILES	c1ccc2c(c1)C(C(=O)N2)(CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@@]1(O)C(=O)Nc2c1cccc2
InChI	1/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,6,8,7,9,11,13,14,12,15/E:(12,13)/F:1,2,3,4,10,5,6,8,7,9,11,14,13,12,15/rA:24cCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s8s9;s6s7;d7;d8;s8;s9;s1;s2;s3;s4;s10;s10;s11;s14;s15;/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;4.4258,-1.3126,0;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;4.4258,-2.3126,0;5.2919,-.8126,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;5.7249,-1.0626,0;1.4846,-1.9634,0;
Duplicates	ChEBI181565_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181565_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181565_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181565_s0.sdf