CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180408_s0 (96261)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey ZRTWVYJNKXXDDT-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 1.6

logP 2.1735

PSA 26.3

MR 46.293

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.83272

PM7_Total_Energy_ev -1980.31685

PM7_Electronic_Energy_ev -10939.33195

PM7_Dipole_Debye 5.40212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 196.91

PM7_COSMO_Volue_cubic_ang 203.1

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.115836219123035

OPENEYE_Name (6~{S})-3,6-dimethyl-5,6-dihydro-4~{H}-benzofuran-2-one

SMILES C1=C2C(=C(C(=O)O2)C)CCC1C

Canonical_SMILES C[C@H]1CCC2=C(C(=O)OC2=C1)C

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

InChI_3D 1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:10,9,7,6,1,8,3,2,4,5,11,12/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d2;d1s2;s3;s2;s6;s1s7;s3;s8;d5;s4s5;s1;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;;0,1.0058,0;3.0028,-1.2636,0;-.3457,1.9441,0;4.2858,.5024,0;2.6938,1.3169,0;.868,2.0138,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-.8149,1.7713,0;.1235,2.117,0;-.5186,2.4133,0;

Duplicates ChEBI180408_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180408_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180408_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180408_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	ZRTWVYJNKXXDDT-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	1.6
logP	2.1735
PSA	26.3
MR	46.293
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.83272
PM7_Total_Energy_ev	-1980.31685
PM7_Electronic_Energy_ev	-10939.33195
PM7_Dipole_Debye	5.40212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	196.91
PM7_COSMO_Volue_cubic_ang	203.1
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.115836219123035
OPENEYE_Name	(6~{S})-3,6-dimethyl-5,6-dihydro-4~{H}-benzofuran-2-one
SMILES	C1=C2C(=C(C(=O)O2)C)CCC1C
Canonical_SMILES	C[C@H]1CCC2=C(C(=O)OC2=C1)C
InChI	1/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:10,9,7,6,1,8,3,2,4,5,11,12/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d2;d1s2;s3;s2;s6;s1s7;s3;s8;d5;s4s5;s1;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;;0,1.0058,0;3.0028,-1.2636,0;-.3457,1.9441,0;4.2858,.5024,0;2.6938,1.3169,0;.868,2.0138,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-.8149,1.7713,0;.1235,2.117,0;-.5186,2.4133,0;
Duplicates	ChEBI180408_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180408_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180408_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180408_s0.sdf