CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178251_s0 (94385)

Formula C₈H₉NO₃

MW 167.16

InChIKey GNUDNAYOODXBQP-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 -1.15

logP -0.4752

PSA 66.4

MR 44.1465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.97522

PM7_Total_Energy_ev -2176.44102

PM7_Electronic_Energy_ev -11571.38785

PM7_Dipole_Debye 3.85674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.383

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 177.1

PM7_COSMO_Volue_cubic_ang 186.57

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 10.383

PM7_Energy_Gap_ev 10.32

PM7_Global_Hardness_ev 5.16

PM7_Global_Softness_ev 0.1937984496124031

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.29

PM7_Electrophilicity_ev 2.643384593023256

OPENEYE_Name (3~{a}~{R},5~{S},7~{a}~{S})-5-hydroxy-3~{a},4,5,7~{a}-tetrahydroisoindole-1,3-dione

SMILES C1=CC(CC2C1C(=O)NC2=O)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@H](C=C1)C(=O)NC2=O

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

InChI_3D 1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)/t4-,5+,6-/m1/s1

AuxInfo 1/1/N:2,1,5,7,6,8,3,4,9,12,10,11/F:m/rA:21cCCCCCCCCNOOOHHHHHHHHH/rB:d1;;;;s1s3;s2s5;s4s5s6;s3s4;d3;d4;s7;s1;s2;s5;s5;s6;s7;s8;s9;s12;/rC:.868,-.4979,0;;2.6938,-.3126,0;2.6938,1.3168,0;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5022,0;3.0028,-1.2637,0;3.0029,2.2678,0;-.9845,.8302,0;.8677,-.9979,0;-.4327,-.2506,0;.5459,1.8961,0;1.1901,1.8961,0;1.7873,-.4987,0;-.1728,1.475,0;1.3023,.7571,0;3.7858,.5022,0;-1.3066,1.2126,0;

Duplicates ChEBI178251_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178251_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178251_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178251_s0.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	GNUDNAYOODXBQP-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	-1.15
logP	-0.4752
PSA	66.4
MR	44.1465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.97522
PM7_Total_Energy_ev	-2176.44102
PM7_Electronic_Energy_ev	-11571.38785
PM7_Dipole_Debye	3.85674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.383
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	177.1
PM7_COSMO_Volue_cubic_ang	186.57
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	10.383
PM7_Energy_Gap_ev	10.32
PM7_Global_Hardness_ev	5.16
PM7_Global_Softness_ev	0.1937984496124031
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.29
PM7_Electrophilicity_ev	2.643384593023256
OPENEYE_Name	(3~{a}~{R},5~{S},7~{a}~{S})-5-hydroxy-3~{a},4,5,7~{a}-tetrahydroisoindole-1,3-dione
SMILES	C1=CC(CC2C1C(=O)NC2=O)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@H](C=C1)C(=O)NC2=O
InChI	1/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)/f/h9H
InChI_3D	1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)/t4-,5+,6-/m1/s1
AuxInfo	1/1/N:2,1,5,7,6,8,3,4,9,12,10,11/F:m/rA:21cCCCCCCCCNOOOHHHHHHHHH/rB:d1;;;;s1s3;s2s5;s4s5s6;s3s4;d3;d4;s7;s1;s2;s5;s5;s6;s7;s8;s9;s12;/rC:.868,-.4979,0;;2.6938,-.3126,0;2.6938,1.3168,0;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5022,0;3.0028,-1.2637,0;3.0029,2.2678,0;-.9845,.8302,0;.8677,-.9979,0;-.4327,-.2506,0;.5459,1.8961,0;1.1901,1.8961,0;1.7873,-.4987,0;-.1728,1.475,0;1.3023,.7571,0;3.7858,.5022,0;-1.3066,1.2126,0;
Duplicates	ChEBI178251_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178251_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178251_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178251_s0.sdf