CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7715 (3441)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey ZSRQNNNSHRCNQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 2.46

logP 2.7879

PSA 26.3

MR 63.621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.93598

PM7_Total_Energy_ev -2580.8109

PM7_Electronic_Energy_ev -18439.67948

PM7_Dipole_Debye 4.60488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev 0.662

PM7_COSMO_Area_square_ang 242.73

PM7_COSMO_Volue_cubic_ang 282.49

PM7_Electron_Affinity_ev -0.662

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 10.666

PM7_Global_Hardness_ev 5.333

PM7_Global_Softness_ev 0.18751171948246764

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.33325

PM7_Electrophilicity_ev 2.045587942996437

OPENEYE_Name (3~{a}~{S},5~{a}~{R},7~{S},9~{a}~{S},9~{b}~{R})-7,9~{b}-dimethyl-3,3~{a},5~{a},6,7,8,9,9~{a}-octahydrobenzo[g]isobenzofuran-1-one

SMILES C1=CC2COC(=O)C2(C3C1CC(CC3)C)C

Canonical_SMILES C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]1[C@]2(C)C(=O)OC1

InChI 1/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3

InChI_3D 1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1

AuxInfo 1/0/N:13,14,5,1,2,4,6,7,11,8,9,10,3,12,15,16/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s1s6;s2s7;s4s8;s5s6;s3s9s10;s11;s12;d3;s3s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;;2.6012,1.5124,0;-.5954,-1.6456,0;2.9707,3.223,0;2.1472,3.2429,0;3.817,2.5999,0;2.6037,-.9989,0;3.9079,-.2477,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8813,0;.5468,-.8811,0;4.6578,1.9261,0;4.5166,1.272,0;1.3044,.2505,0;3.0394,.7556,0;2.1697,.7572,0;-.4925,.0864,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;2.4819,3.3285,0;3.4594,3.1174,0;3.0762,3.7117,0;

Duplicates ChEBI7715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7715.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	ZSRQNNNSHRCNQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	2.46
logP	2.7879
PSA	26.3
MR	63.621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.93598
PM7_Total_Energy_ev	-2580.8109
PM7_Electronic_Energy_ev	-18439.67948
PM7_Dipole_Debye	4.60488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	0.662
PM7_COSMO_Area_square_ang	242.73
PM7_COSMO_Volue_cubic_ang	282.49
PM7_Electron_Affinity_ev	-0.662
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	10.666
PM7_Global_Hardness_ev	5.333
PM7_Global_Softness_ev	0.18751171948246764
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.33325
PM7_Electrophilicity_ev	2.045587942996437
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},7~{S},9~{a}~{S},9~{b}~{R})-7,9~{b}-dimethyl-3,3~{a},5~{a},6,7,8,9,9~{a}-octahydrobenzo[g]isobenzofuran-1-one
SMILES	C1=CC2COC(=O)C2(C3C1CC(CC3)C)C
Canonical_SMILES	C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]1[C@]2(C)C(=O)OC1
InChI	1/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3
InChI_3D	1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1
AuxInfo	1/0/N:13,14,5,1,2,4,6,7,11,8,9,10,3,12,15,16/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s1s6;s2s7;s4s8;s5s6;s3s9s10;s11;s12;d3;s3s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;;2.6012,1.5124,0;-.5954,-1.6456,0;2.9707,3.223,0;2.1472,3.2429,0;3.817,2.5999,0;2.6037,-.9989,0;3.9079,-.2477,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8813,0;.5468,-.8811,0;4.6578,1.9261,0;4.5166,1.272,0;1.3044,.2505,0;3.0394,.7556,0;2.1697,.7572,0;-.4925,.0864,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;2.4819,3.3285,0;3.4594,3.1174,0;3.0762,3.7117,0;
Duplicates	ChEBI7715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7715.sdf