CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6750 (3023)

Formula C₁₀H₁₄O

MW 150.22

InChIKey YGWKXXYGDYYFJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.7128

PSA 13.14

MR 45.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.00389

PM7_Total_Energy_ev -1712.51752

PM7_Electronic_Energy_ev -9772.77796

PM7_Dipole_Debye 1.12899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 194.15

PM7_COSMO_Volue_cubic_ang 201.08

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -3.8985

PM7_Electronigativity_ev 3.8985

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 1.599652904957373

OPENEYE_Name (6~{R})-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran

SMILES c1c(c2c(o1)CC(CC2)C)C

Canonical_SMILES C[C@@H]1CCc2c(C1)occ2C

InChI 1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:10,9,7,5,6,1,8,3,2,4,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;s5;s6s7;s3;s8;s1s4;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.0028,-1.2636,0;-1.7228,.6985,0;2.6938,1.3169,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;

Duplicates ChEBI6750;ChEBI50542_s0;ChEBI50544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6750.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	YGWKXXYGDYYFJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.7128
PSA	13.14
MR	45.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.00389
PM7_Total_Energy_ev	-1712.51752
PM7_Electronic_Energy_ev	-9772.77796
PM7_Dipole_Debye	1.12899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	194.15
PM7_COSMO_Volue_cubic_ang	201.08
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-3.8985
PM7_Electronigativity_ev	3.8985
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	1.599652904957373
OPENEYE_Name	(6~{R})-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran
SMILES	c1c(c2c(o1)CC(CC2)C)C
Canonical_SMILES	C[C@@H]1CCc2c(C1)occ2C
InChI	1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:10,9,7,5,6,1,8,3,2,4,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;s5;s6s7;s3;s8;s1s4;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.0028,-1.2636,0;-1.7228,.6985,0;2.6938,1.3169,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;
Duplicates	ChEBI6750;ChEBI50542_s0;ChEBI50544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6750.sdf