CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28254_s0 (8113)

Formula C₉H₉NO₂

MW 163.18

InChIKey XCHBYBKNFIOSBB-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.9842

PSA 49.33

MR 47.5865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.36488

PM7_Total_Energy_ev -2003.87609

PM7_Electronic_Energy_ev -10674.22162

PM7_Dipole_Debye 2.69054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 185.63

PM7_COSMO_Volue_cubic_ang 193.32

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.6187964359150104

OPENEYE_Name (3~{R})-3-hydroxy-3-methyl-indolin-2-one

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

Canonical_SMILES O=C1Nc2c([C@@]1(C)O)cccc2

InChI 1/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/t9-/m1/s1

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,12/F:m/rA:21cCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s8;s6s7;d7;s8;s1;s2;s3;s4;s9;s9;s9;s10;s12;/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;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;2.8483,1.7924,0;1.4846,-1.9634,0;

Duplicates ChEBI28254_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28254_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28254_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28254_s0.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	XCHBYBKNFIOSBB-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.9842
PSA	49.33
MR	47.5865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.36488
PM7_Total_Energy_ev	-2003.87609
PM7_Electronic_Energy_ev	-10674.22162
PM7_Dipole_Debye	2.69054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	185.63
PM7_COSMO_Volue_cubic_ang	193.32
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.6187964359150104
OPENEYE_Name	(3~{R})-3-hydroxy-3-methyl-indolin-2-one
SMILES	c1ccc2c(c1)C(C(=O)N2)(C)O
Canonical_SMILES	O=C1Nc2c([C@@]1(C)O)cccc2
InChI	1/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/t9-/m1/s1
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,12/F:m/rA:21cCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s8;s6s7;d7;s8;s1;s2;s3;s4;s9;s9;s9;s10;s12;/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;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;2.8483,1.7924,0;1.4846,-1.9634,0;
Duplicates	ChEBI28254_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28254_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28254_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28254_s0.sdf