CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38816 (12493)

Formula C₉H₇NO₃

MW 177.16

InChIKey MNSGOOCAMMSKGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.1703

PSA 57.61

MR 47.8828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.67781

PM7_Total_Energy_ev -2271.54639

PM7_Electronic_Energy_ev -11809.10239

PM7_Dipole_Debye 4.02757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.675

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 190.07

PM7_COSMO_Volue_cubic_ang 192.51

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 10.675

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -6.1565

PM7_Electronigativity_ev 6.1565

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 4.194145429899303

OPENEYE_Name 2-(hydroxymethyl)isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CO

Canonical_SMILES OCN1C(=O)c2c(C1=O)cccc2

InChI 1/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2

InChI_3D 1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2

AuxInfo 1/0/N:1,2,3,4,9,5,6,7,8,10,13,11,12/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:20nCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s7s8s9;d7;d8;s9;s1;s2;s3;s4;s9;s9;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.5358,-.0705,0;

Duplicates ChEBI38816

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38816.sdf

Formula	C₉H₇NO₃
MW	177.16
InChIKey	MNSGOOCAMMSKGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.1703
PSA	57.61
MR	47.8828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.67781
PM7_Total_Energy_ev	-2271.54639
PM7_Electronic_Energy_ev	-11809.10239
PM7_Dipole_Debye	4.02757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.675
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	190.07
PM7_COSMO_Volue_cubic_ang	192.51
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	10.675
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-6.1565
PM7_Electronigativity_ev	6.1565
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	4.194145429899303
OPENEYE_Name	2-(hydroxymethyl)isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CO
Canonical_SMILES	OCN1C(=O)c2c(C1=O)cccc2
InChI	1/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2
InChI_3D	1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2
AuxInfo	1/0/N:1,2,3,4,9,5,6,7,8,10,13,11,12/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:20nCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s7s8s9;d7;d8;s9;s1;s2;s3;s4;s9;s9;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.5358,-.0705,0;
Duplicates	ChEBI38816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38816.sdf