CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189808 (103949)

Formula C₁₀H₉NO₃

MW 191.19

InChIKey QLRIVXOWYWNENI-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.9463

PSA 66.4

MR 53.2795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.82291

PM7_Total_Energy_ev -2422.55566

PM7_Electronic_Energy_ev -13153.29298

PM7_Dipole_Debye 3.76056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 209.28

PM7_COSMO_Volue_cubic_ang 217.97

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.6047439490809454

OPENEYE_Name 2-(2-oxoindolin-4-yl)acetic acid

SMILES c1cc(c2c(c1)NC(=O)C2)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc2c1CC(=O)N2

InChI 1/C10H9NO3/c12-9-5-7-6(4-10(13)14)2-1-3-8(7)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)/f/h11,13H

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

AuxInfo 1/1/N:1,2,3,10,9,5,4,6,7,8,11,12,13,14/E:(13,14)/F:1,2,3,10,9,5,4,6,7,8,11,12,14,13/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4s7;s5s8;s6s7;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s14;/rC:0,1.0058,0;;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.867,-2.4978,0;2.6938,-.3125,0;.8675,-1.4978,0;2.6938,1.3169,0;4.2858,.5024,0;.0007,-2.9973,0;1.7327,-2.9983,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;1.7325,-3.4983,0;

Duplicates ChEBI189808

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189808.sdf

Formula	C₁₀H₉NO₃
MW	191.19
InChIKey	QLRIVXOWYWNENI-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.9463
PSA	66.4
MR	53.2795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.82291
PM7_Total_Energy_ev	-2422.55566
PM7_Electronic_Energy_ev	-13153.29298
PM7_Dipole_Debye	3.76056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	209.28
PM7_COSMO_Volue_cubic_ang	217.97
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.6047439490809454
OPENEYE_Name	2-(2-oxoindolin-4-yl)acetic acid
SMILES	c1cc(c2c(c1)NC(=O)C2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc2c1CC(=O)N2
InChI	1/C10H9NO3/c12-9-5-7-6(4-10(13)14)2-1-3-8(7)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H9NO3/c12-9-5-7-6(4-10(13)14)2-1-3-8(7)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,10,9,5,4,6,7,8,11,12,13,14/E:(13,14)/F:1,2,3,10,9,5,4,6,7,8,11,12,14,13/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4s7;s5s8;s6s7;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s14;/rC:0,1.0058,0;;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.867,-2.4978,0;2.6938,-.3125,0;.8675,-1.4978,0;2.6938,1.3169,0;4.2858,.5024,0;.0007,-2.9973,0;1.7327,-2.9983,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;1.7325,-3.4983,0;
Duplicates	ChEBI189808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189808.sdf