CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185973_s0 (100550)

Formula C₁₀H₉NO₅

MW 223.18

InChIKey BSACCBRVBZORKX-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP 0.1446

PSA 106.86

MR 56.1883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.65962

PM7_Total_Energy_ev -3012.9203

PM7_Electronic_Energy_ev -17270.58575

PM7_Dipole_Debye 4.79165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 222.17

PM7_COSMO_Volue_cubic_ang 238.45

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.8786958211856173

OPENEYE_Name 2-[(3~{S})-3,5-dihydroxy-2-oxo-indolin-3-yl]acetic acid

SMILES c1cc(cc2c1NC(=O)C2(CC(=O)O)O)O

Canonical_SMILES OC(=O)C[C@@]1(O)C(=O)Nc2c1cc(O)cc2

InChI 1/C10H9NO5/c12-5-1-2-7-6(3-5)10(16,4-8(13)14)9(15)11-7/h1-3,12,16H,4H2,(H,11,15)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H9NO5/c12-5-1-2-7-6(3-5)10(16,4-8(13)14)9(15)11-7/h1-3,12,16H,4H2,(H,11,15)(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:2,1,3,10,6,4,5,8,7,9,11,14,13,15,12,16/E:(13,14)/F:2,1,3,10,6,4,5,8,7,9,11,14,15,13,12,16/rA:25cCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4s7;s8s9;s5s7;d7;d8;s6;s8;s9;s1;s2;s3;s10;s10;s11;s14;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;5.2919,-.8126,0;1.9819,-1.9112,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;-.8646,-1.0013,0;5.7249,-1.0626,0;1.4846,-1.9634,0;

Duplicates ChEBI185973_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185973_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185973_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185973_s0.sdf

Formula	C₁₀H₉NO₅
MW	223.18
InChIKey	BSACCBRVBZORKX-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	0.1446
PSA	106.86
MR	56.1883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.65962
PM7_Total_Energy_ev	-3012.9203
PM7_Electronic_Energy_ev	-17270.58575
PM7_Dipole_Debye	4.79165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	222.17
PM7_COSMO_Volue_cubic_ang	238.45
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.8786958211856173
OPENEYE_Name	2-[(3~{S})-3,5-dihydroxy-2-oxo-indolin-3-yl]acetic acid
SMILES	c1cc(cc2c1NC(=O)C2(CC(=O)O)O)O
Canonical_SMILES	OC(=O)C[C@@]1(O)C(=O)Nc2c1cc(O)cc2
InChI	1/C10H9NO5/c12-5-1-2-7-6(3-5)10(16,4-8(13)14)9(15)11-7/h1-3,12,16H,4H2,(H,11,15)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H9NO5/c12-5-1-2-7-6(3-5)10(16,4-8(13)14)9(15)11-7/h1-3,12,16H,4H2,(H,11,15)(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:2,1,3,10,6,4,5,8,7,9,11,14,13,15,12,16/E:(13,14)/F:2,1,3,10,6,4,5,8,7,9,11,14,15,13,12,16/rA:25cCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4s7;s8s9;s5s7;d7;d8;s6;s8;s9;s1;s2;s3;s10;s10;s11;s14;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;5.2919,-.8126,0;1.9819,-1.9112,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;-.8646,-1.0013,0;5.7249,-1.0626,0;1.4846,-1.9634,0;
Duplicates	ChEBI185973_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185973_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185973_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185973_s0.sdf