CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178252_s0 (94386)

Formula C₈H₉NO₃

MW 167.16

InChIKey MLJWDNXRMUBJJU-BGGKNDAXNA-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 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP -0.4752

PSA 66.4

MR 44.1465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.47252

PM7_Total_Energy_ev -2176.29192

PM7_Electronic_Energy_ev -11470.9818

PM7_Dipole_Debye 2.36048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 179.58

PM7_COSMO_Volue_cubic_ang 186.85

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 10.267

PM7_Global_Hardness_ev 5.1335

PM7_Global_Softness_ev 0.19479887016655303

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.283375

PM7_Electrophilicity_ev 2.7457670449011395

OPENEYE_Name (3~{a}~{S},4~{S},7~{a}~{S})-4-hydroxy-3~{a},4,7,7~{a}-tetrahydroisoindole-1,3-dione

SMILES C1=CC(C2C(=O)NC(=O)C2C1)O

Canonical_SMILES O=C1NC(=O)[C@@H]2[C@H]1[C@@H](O)C=CC2

InChI 1/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/f/h9H

InChI_3D 1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/t4-,5-,6-/m0/s1

AuxInfo 1/1/N:1,5,2,7,6,8,3,4,9,12,10,11/F:m/rA:21cCCCCCCCCNOOOHHHHHHHHH/rB:d1;;;s1;s2;s3s5;s4s6s7;s3s4;d3;d4;s6;s1;s2;s5;s5;s6;s7;s8;s9;s12;/rC:;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;1.9906,-2.8462,0;-.4337,.2487,0;-.4327,-1.2564,0;.5459,.8903,0;1.1901,.8903,0;.5468,-1.8869,0;1.3023,-.2487,0;1.7873,-1.5045,0;3.7858,-.5036,0;1.8188,-3.3157,0;

Duplicates ChEBI178252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178252_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178252_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178252_s0.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	MLJWDNXRMUBJJU-BGGKNDAXNA-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	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	-0.4752
PSA	66.4
MR	44.1465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.47252
PM7_Total_Energy_ev	-2176.29192
PM7_Electronic_Energy_ev	-11470.9818
PM7_Dipole_Debye	2.36048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	179.58
PM7_COSMO_Volue_cubic_ang	186.85
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	10.267
PM7_Global_Hardness_ev	5.1335
PM7_Global_Softness_ev	0.19479887016655303
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.283375
PM7_Electrophilicity_ev	2.7457670449011395
OPENEYE_Name	(3~{a}~{S},4~{S},7~{a}~{S})-4-hydroxy-3~{a},4,7,7~{a}-tetrahydroisoindole-1,3-dione
SMILES	C1=CC(C2C(=O)NC(=O)C2C1)O
Canonical_SMILES	O=C1NC(=O)[C@@H]2[C@H]1[C@@H](O)C=CC2
InChI	1/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/f/h9H
InChI_3D	1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/t4-,5-,6-/m0/s1
AuxInfo	1/1/N:1,5,2,7,6,8,3,4,9,12,10,11/F:m/rA:21cCCCCCCCCNOOOHHHHHHHHH/rB:d1;;;s1;s2;s3s5;s4s6s7;s3s4;d3;d4;s6;s1;s2;s5;s5;s6;s7;s8;s9;s12;/rC:;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;1.9906,-2.8462,0;-.4337,.2487,0;-.4327,-1.2564,0;.5459,.8903,0;1.1901,.8903,0;.5468,-1.8869,0;1.3023,-.2487,0;1.7873,-1.5045,0;3.7858,-.5036,0;1.8188,-3.3157,0;
Duplicates	ChEBI178252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178252_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178252_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178252_s0.sdf