CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179449_s0 (95444)

Formula C₁₁H₁₁NO₅

MW 237.21

InChIKey YPPHXVJCTQPTBV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.233

PSA 95.86

MR 60.5085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.92276

PM7_Total_Energy_ev -3162.27348

PM7_Electronic_Energy_ev -19098.88789

PM7_Dipole_Debye 6.37271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 240.92

PM7_COSMO_Volue_cubic_ang 262.72

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.971730334676927

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

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

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

InChI 1/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)/f/h12H

InChI_3D 1S/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)/t11-/m0/s1

AuxInfo 1/1/N:10,2,1,3,11,6,4,5,8,7,9,12,15,14,13,16,17/F:m/rA:28cCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4s7;;s8s9;s5s7;d7;d8;s6;s9;s8s10;s1;s2;s3;s10;s10;s10;s11;s11;s12;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;6.1579,-1.3126,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;4.4258,-2.3126,0;-.8653,-.5013,0;1.9819,-1.9112,0;5.2919,-.8126,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.9078,-1.7456,0;6.4079,-.8796,0;6.5909,-1.5626,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;-.8646,-1.0013,0;1.4846,-1.9634,0;

Duplicates ChEBI179449_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179449_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179449_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179449_s0.sdf

Formula	C₁₁H₁₁NO₅
MW	237.21
InChIKey	YPPHXVJCTQPTBV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.233
PSA	95.86
MR	60.5085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.92276
PM7_Total_Energy_ev	-3162.27348
PM7_Electronic_Energy_ev	-19098.88789
PM7_Dipole_Debye	6.37271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	240.92
PM7_COSMO_Volue_cubic_ang	262.72
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.971730334676927
OPENEYE_Name	methyl 2-[(3~{S})-3,5-dihydroxy-2-oxo-indolin-3-yl]acetate
SMILES	c1cc(cc2c1NC(=O)C2(CC(=O)OC)O)O
Canonical_SMILES	COC(=O)C[C@@]1(O)C(=O)Nc2c1cc(O)cc2
InChI	1/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)/f/h12H
InChI_3D	1S/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)/t11-/m0/s1
AuxInfo	1/1/N:10,2,1,3,11,6,4,5,8,7,9,12,15,14,13,16,17/F:m/rA:28cCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4s7;;s8s9;s5s7;d7;d8;s6;s9;s8s10;s1;s2;s3;s10;s10;s10;s11;s11;s12;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;6.1579,-1.3126,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;4.4258,-2.3126,0;-.8653,-.5013,0;1.9819,-1.9112,0;5.2919,-.8126,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.9078,-1.7456,0;6.4079,-.8796,0;6.5909,-1.5626,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;-.8646,-1.0013,0;1.4846,-1.9634,0;
Duplicates	ChEBI179449_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179449_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179449_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179449_s0.sdf