CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181043 (96756)

Formula C₁₄H₁₆O₃

MW 232.28

InChIKey XYYAFLHHHZVPRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.3842

PSA 39.44

MR 63.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.15257

PM7_Total_Energy_ev -2820.67256

PM7_Electronic_Energy_ev -18988.48442

PM7_Dipole_Debye 5.24828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 247.64

PM7_COSMO_Volue_cubic_ang 284.68

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 9.56

PM7_Global_Hardness_ev 4.78

PM7_Global_Softness_ev 0.20920502092050208

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.195

PM7_Electrophilicity_ev 2.2832200836820085

OPENEYE_Name (3~{R},3~{a}~{R})-3-(3-furyl)-3~{a},7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one

SMILES c1cocc1C2C3(C(=C(CCC3)C)C(=O)O2)C

Canonical_SMILES CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1

InChI 1/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3

InChI_3D 1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1

AuxInfo 1/0/N:13,14,9,8,1,10,2,3,6,4,5,11,7,12,15,16,17/rA:33cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;s6;s8;s9;s4;s5s10s11;s6;s12;d7;s2s3;s7s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:3.6633,2.813,0;4.6417,3.0195,0;4.4743,1.4084,0;3.5598,1.8168,0;1.736,-.0013,0;.868,-.4979,0;2.6938,-.3126,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;1.736,1.0058,0;.8674,-1.4979,0;.8685,.5083,0;3.0028,-1.2637,0;5.1459,2.1555,0;3.2858,.5022,0;3.2917,3.1476,0;4.8443,3.4766,0;4.5782,.9193,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;.6198,.9421,0;.4348,.2596,0;1.1173,.0746,0;

Duplicates ChEBI181043;ChEBI181329_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181043.sdf

Formula	C₁₄H₁₆O₃
MW	232.28
InChIKey	XYYAFLHHHZVPRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.3842
PSA	39.44
MR	63.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.15257
PM7_Total_Energy_ev	-2820.67256
PM7_Electronic_Energy_ev	-18988.48442
PM7_Dipole_Debye	5.24828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	247.64
PM7_COSMO_Volue_cubic_ang	284.68
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	9.56
PM7_Global_Hardness_ev	4.78
PM7_Global_Softness_ev	0.20920502092050208
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.195
PM7_Electrophilicity_ev	2.2832200836820085
OPENEYE_Name	(3~{R},3~{a}~{R})-3-(3-furyl)-3~{a},7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one
SMILES	c1cocc1C2C3(C(=C(CCC3)C)C(=O)O2)C
Canonical_SMILES	CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1
InChI	1/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3
InChI_3D	1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
AuxInfo	1/0/N:13,14,9,8,1,10,2,3,6,4,5,11,7,12,15,16,17/rA:33cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;s6;s8;s9;s4;s5s10s11;s6;s12;d7;s2s3;s7s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:3.6633,2.813,0;4.6417,3.0195,0;4.4743,1.4084,0;3.5598,1.8168,0;1.736,-.0013,0;.868,-.4979,0;2.6938,-.3126,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;1.736,1.0058,0;.8674,-1.4979,0;.8685,.5083,0;3.0028,-1.2637,0;5.1459,2.1555,0;3.2858,.5022,0;3.2917,3.1476,0;4.8443,3.4766,0;4.5782,.9193,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;.6198,.9421,0;.4348,.2596,0;1.1173,.0746,0;
Duplicates	ChEBI181043;ChEBI181329_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181043.sdf