CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4949 (2076)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey SMUXTLISYBPIAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.353

PSA 30.21

MR 46.3345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.37887

PM7_Total_Energy_ev -1980.63264

PM7_Electronic_Energy_ev -11102.26649

PM7_Dipole_Debye 3.42004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 194.75

PM7_COSMO_Volue_cubic_ang 203.63

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 2.339807128799475

OPENEYE_Name (6~{S})-3,6-dimethyl-6,7-dihydro-5~{H}-benzofuran-4-one

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

Canonical_SMILES C[C@@H]1CC(=O)c2c(C1)occ2C

InChI 1/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:10,9,7,6,1,8,3,5,4,2,11,12/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;s5;s6s7;s3;s8;d5;s1s4;s1;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;.8675,-1.4978,0;2.6938,1.3169,0;3.7858,.5023,0;.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 ChEBI4949

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4949.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	SMUXTLISYBPIAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.353
PSA	30.21
MR	46.3345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.37887
PM7_Total_Energy_ev	-1980.63264
PM7_Electronic_Energy_ev	-11102.26649
PM7_Dipole_Debye	3.42004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	194.75
PM7_COSMO_Volue_cubic_ang	203.63
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	2.339807128799475
OPENEYE_Name	(6~{S})-3,6-dimethyl-6,7-dihydro-5~{H}-benzofuran-4-one
SMILES	c1c(c2c(o1)CC(CC2=O)C)C
Canonical_SMILES	C[C@@H]1CC(=O)c2c(C1)occ2C
InChI	1/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:10,9,7,6,1,8,3,5,4,2,11,12/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;s5;s6s7;s3;s8;d5;s1s4;s1;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;.8675,-1.4978,0;2.6938,1.3169,0;3.7858,.5023,0;.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	ChEBI4949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4949.sdf