CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34252 (10804)

Formula C₁₅H₁₁NO₃

MW 253.26

InChIKey OLOKGSWYKBEWSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.1263

PSA 57.61

MR 73.231

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.84744

PM7_Total_Energy_ev -3062.32532

PM7_Electronic_Energy_ev -19585.04627

PM7_Dipole_Debye 2.63754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 265.52

PM7_COSMO_Volue_cubic_ang 291.34

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.348

PM7_Electronigativity_ev 5.348

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.6611756272401434

OPENEYE_Name 2-[(4-hydroxyphenyl)methyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)O

Canonical_SMILES O=C1N(Cc2ccc(cc2)O)C(=O)c2c1cccc2

InChI 1/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2

InChI_3D 1S/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,11,12,9,10,13,14,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11;s13s14s15;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s19;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.2962,-.5034,0;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;8.2962,-.5033,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5462,-.0703,0;

Duplicates ChEBI34252

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34252.sdf

Formula	C₁₅H₁₁NO₃
MW	253.26
InChIKey	OLOKGSWYKBEWSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.1263
PSA	57.61
MR	73.231
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.84744
PM7_Total_Energy_ev	-3062.32532
PM7_Electronic_Energy_ev	-19585.04627
PM7_Dipole_Debye	2.63754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	265.52
PM7_COSMO_Volue_cubic_ang	291.34
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.348
PM7_Electronigativity_ev	5.348
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.6611756272401434
OPENEYE_Name	2-[(4-hydroxyphenyl)methyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)O
Canonical_SMILES	O=C1N(Cc2ccc(cc2)O)C(=O)c2c1cccc2
InChI	1/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2
InChI_3D	1S/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,11,12,9,10,13,14,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11;s13s14s15;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s19;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.2962,-.5034,0;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;8.2962,-.5033,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5462,-.0703,0;
Duplicates	ChEBI34252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34252.sdf