CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181288_s0 (96895)

Formula C₉H₉NO₃

MW 179.18

InChIKey OVASVJPBDPJABT-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.231

PSA 69.56

MR 50.2512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.35025

PM7_Total_Energy_ev -2299.19277

PM7_Electronic_Energy_ev -12270.15577

PM7_Dipole_Debye 5.92537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 194.36

PM7_COSMO_Volue_cubic_ang 199.96

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 3.0371190851735017

OPENEYE_Name (3~{S})-4,6-dihydroxy-3-methyl-isoindolin-1-one

SMILES c1c2c(c(cc1O)O)C(NC2=O)C

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)N[C@H]2C

InChI 1/C9H9NO3/c1-4-8-6(9(13)10-4)2-5(11)3-7(8)12/h2-4,11-12H,1H3,(H,10,13)/f/h10H

InChI_3D 1S/C9H9NO3/c1-4-8-6(9(13)10-4)2-5(11)3-7(8)12/h2-4,11-12H,1H3,(H,10,13)/t4-/m0/s1

AuxInfo 1/1/N:9,1,2,8,5,3,6,4,7,10,12,13,11/F:m/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s8;s7s8;d7;s5;s6;s1;s2;s8;s9;s9;s9;s10;s12;s13;/rC:.868,-1.5037,0;;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;3.5598,.811,0;3.2858,-.5036,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,1.5079,0;.8677,-2.0037,0;-.4337,.2487,0;2.4905,.7678,0;3.3098,1.244,0;3.8098,.378,0;3.9928,1.061,0;3.7858,-.5036,0;-.8646,-2.007,0;.435,1.7579,0;

Duplicates ChEBI181288_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181288_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181288_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181288_s0.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	OVASVJPBDPJABT-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.231
PSA	69.56
MR	50.2512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.35025
PM7_Total_Energy_ev	-2299.19277
PM7_Electronic_Energy_ev	-12270.15577
PM7_Dipole_Debye	5.92537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	194.36
PM7_COSMO_Volue_cubic_ang	199.96
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	3.0371190851735017
OPENEYE_Name	(3~{S})-4,6-dihydroxy-3-methyl-isoindolin-1-one
SMILES	c1c2c(c(cc1O)O)C(NC2=O)C
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)N[C@H]2C
InChI	1/C9H9NO3/c1-4-8-6(9(13)10-4)2-5(11)3-7(8)12/h2-4,11-12H,1H3,(H,10,13)/f/h10H
InChI_3D	1S/C9H9NO3/c1-4-8-6(9(13)10-4)2-5(11)3-7(8)12/h2-4,11-12H,1H3,(H,10,13)/t4-/m0/s1
AuxInfo	1/1/N:9,1,2,8,5,3,6,4,7,10,12,13,11/F:m/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s8;s7s8;d7;s5;s6;s1;s2;s8;s9;s9;s9;s10;s12;s13;/rC:.868,-1.5037,0;;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;3.5598,.811,0;3.2858,-.5036,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,1.5079,0;.8677,-2.0037,0;-.4337,.2487,0;2.4905,.7678,0;3.3098,1.244,0;3.8098,.378,0;3.9928,1.061,0;3.7858,-.5036,0;-.8646,-2.007,0;.435,1.7579,0;
Duplicates	ChEBI181288_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181288_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181288_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181288_s0.sdf