CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI507 (135)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey DIOYTQUSBRSEBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

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 -0.56

logP 0.134

PSA 66.76

MR 49.1286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.44374

PM7_Total_Energy_ev -2598.5714

PM7_Electronic_Energy_ev -15530.69281

PM7_Dipole_Debye 7.93063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.198

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 214.04

PM7_COSMO_Volue_cubic_ang 235.87

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 10.198

PM7_Energy_Gap_ev 9.861

PM7_Global_Hardness_ev 4.9305

PM7_Global_Softness_ev 0.20281918669506135

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.232625

PM7_Electrophilicity_ev 2.8137669861068857

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

SMILES C1(=C2CCC(C(C2OC1=O)O)(C)O)C

Canonical_SMILES O=C1O[C@@H]2C(=C1C)CC[C@@]([C@H]2O)(C)O

InChI 1/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3

InChI_3D 1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m1/s1

AuxInfo 1/0/N:9,10,4,5,1,2,6,7,3,8,13,11,14,12/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s2;s6;s5s7;s1;s8;d3;s3s6;s7;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s13;s14;/rC:2.6938,-.3125,0;1.736,-.0012,0;3.2858,.5023,0;.868,-.4978,0;;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;3.0028,-1.2636,0;-.9845,.8302,0;4.2858,.5024,0;2.6938,1.3169,0;1.5123,2.2786,0;-.605,2.6479,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;1.3023,.7571,0;.5459,1.8962,0;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;2.0045,2.1908,0;-1.0977,2.7328,0;

Duplicates ChEBI507

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI507.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	DIOYTQUSBRSEBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
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	-0.56
logP	0.134
PSA	66.76
MR	49.1286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.44374
PM7_Total_Energy_ev	-2598.5714
PM7_Electronic_Energy_ev	-15530.69281
PM7_Dipole_Debye	7.93063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.198
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	214.04
PM7_COSMO_Volue_cubic_ang	235.87
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	10.198
PM7_Energy_Gap_ev	9.861
PM7_Global_Hardness_ev	4.9305
PM7_Global_Softness_ev	0.20281918669506135
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.232625
PM7_Electrophilicity_ev	2.8137669861068857
OPENEYE_Name	(6~{R},7~{S},7~{a}~{R})-6,7-dihydroxy-3,6-dimethyl-4,5,7,7~{a}-tetrahydrobenzofuran-2-one
SMILES	C1(=C2CCC(C(C2OC1=O)O)(C)O)C
Canonical_SMILES	O=C1O[C@@H]2C(=C1C)CC[C@@]([C@H]2O)(C)O
InChI	1/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3
InChI_3D	1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m1/s1
AuxInfo	1/0/N:9,10,4,5,1,2,6,7,3,8,13,11,14,12/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s2;s6;s5s7;s1;s8;d3;s3s6;s7;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s13;s14;/rC:2.6938,-.3125,0;1.736,-.0012,0;3.2858,.5023,0;.868,-.4978,0;;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;3.0028,-1.2636,0;-.9845,.8302,0;4.2858,.5024,0;2.6938,1.3169,0;1.5123,2.2786,0;-.605,2.6479,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;1.3023,.7571,0;.5459,1.8962,0;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;2.0045,2.1908,0;-1.0977,2.7328,0;
Duplicates	ChEBI507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI507.sdf