CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178176_s0 (94325)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey LBNWZGLSMCTAQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.3683

PSA 46.53

MR 47.9668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.75614

PM7_Total_Energy_ev -2303.52665

PM7_Electronic_Energy_ev -13715.13041

PM7_Dipole_Debye 5.17086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 203.76

PM7_COSMO_Volue_cubic_ang 222.43

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 2.895756504065041

OPENEYE_Name (6~{S},7~{a}~{R})-7~{a}-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-one

SMILES C1(=C2CCC(CC2(OC1=O)O)C)C

Canonical_SMILES C[C@H]1CCC2=C(C(=O)O[C@@]2(C1)O)C

InChI 1/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3

InChI_3D 1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10+/m0/s1

AuxInfo 1/0/N:10,9,5,4,6,7,1,2,3,8,11,13,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s5s6;s2s6;s1;s7;d3;s3s8;s8;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s13;/rC:2.6938,-.3125,0;1.736,-.0012,0;3.2858,.5023,0;.868,-.4978,0;;.868,1.5138,0;0,1.0058,0;1.736,1.0058,0;3.0028,-1.2636,0;-.9845,.8302,0;4.2858,.5024,0;2.6938,1.3169,0;1.9242,2.7457,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;-.1729,1.475,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.0723,1.3224,0;-.8967,.338,0;-1.4767,.7424,0;2.3815,2.9477,0;

Duplicates ChEBI178176_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178176_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178176_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178176_s0.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	LBNWZGLSMCTAQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.3683
PSA	46.53
MR	47.9668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.75614
PM7_Total_Energy_ev	-2303.52665
PM7_Electronic_Energy_ev	-13715.13041
PM7_Dipole_Debye	5.17086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	203.76
PM7_COSMO_Volue_cubic_ang	222.43
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	2.895756504065041
OPENEYE_Name	(6~{S},7~{a}~{R})-7~{a}-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-one
SMILES	C1(=C2CCC(CC2(OC1=O)O)C)C
Canonical_SMILES	C[C@H]1CCC2=C(C(=O)O[C@@]2(C1)O)C
InChI	1/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3
InChI_3D	1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10+/m0/s1
AuxInfo	1/0/N:10,9,5,4,6,7,1,2,3,8,11,13,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s5s6;s2s6;s1;s7;d3;s3s8;s8;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s13;/rC:2.6938,-.3125,0;1.736,-.0012,0;3.2858,.5023,0;.868,-.4978,0;;.868,1.5138,0;0,1.0058,0;1.736,1.0058,0;3.0028,-1.2636,0;-.9845,.8302,0;4.2858,.5024,0;2.6938,1.3169,0;1.9242,2.7457,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;-.1729,1.475,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.0723,1.3224,0;-.8967,.338,0;-1.4767,.7424,0;2.3815,2.9477,0;
Duplicates	ChEBI178176_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178176_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178176_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178176_s0.sdf