CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38760_s0 (12474)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey KWILGNNWGSNMPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.4936

PSA 46.53

MR 47.4035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.30491

PM7_Total_Energy_ev -2249.4887

PM7_Electronic_Energy_ev -12338.73512

PM7_Dipole_Debye 5.39032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 196.36

PM7_COSMO_Volue_cubic_ang 202.45

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 3.036999685534591

OPENEYE_Name (3~{R})-8-hydroxy-3-methyl-isochroman-1-one

SMILES c1cc2c(c(c1)O)C(=O)OC(C2)C

Canonical_SMILES C[C@@H]1Cc2cccc(c2C(=O)O1)O

InChI 1/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3

InChI_3D 1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:10,1,2,3,8,9,5,6,4,7,13,11,12/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s8;s9;d7;s7s9;s6;s1;s2;s3;s8;s8;s9;s10;s10;s10;s13;/rC:;.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;

Duplicates ChEBI38760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38760_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	KWILGNNWGSNMPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.4936
PSA	46.53
MR	47.4035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.30491
PM7_Total_Energy_ev	-2249.4887
PM7_Electronic_Energy_ev	-12338.73512
PM7_Dipole_Debye	5.39032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	196.36
PM7_COSMO_Volue_cubic_ang	202.45
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	3.036999685534591
OPENEYE_Name	(3~{R})-8-hydroxy-3-methyl-isochroman-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC(C2)C
Canonical_SMILES	C[C@@H]1Cc2cccc(c2C(=O)O1)O
InChI	1/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
InChI_3D	1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:10,1,2,3,8,9,5,6,4,7,13,11,12/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s8;s9;d7;s7s9;s6;s1;s2;s3;s8;s8;s9;s10;s10;s10;s13;/rC:;.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;
Duplicates	ChEBI38760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38760_s0.sdf