CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184247_s0 (98978)

Formula C₁₆H₂₂O₃

MW 262.35

InChIKey XEJHIPPQYNXLCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.9132

PSA 43.37

MR 74.815

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.62713

PM7_Total_Energy_ev -3147.80066

PM7_Electronic_Energy_ev -24479.02845

PM7_Dipole_Debye 4.39637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 276.16

PM7_COSMO_Volue_cubic_ang 340.44

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 9.35

PM7_Global_Hardness_ev 4.675

PM7_Global_Softness_ev 0.21390374331550802

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.16875

PM7_Electrophilicity_ev 2.8454506951871656

OPENEYE_Name methyl (3~{R},3~{a}~{R},7~{R},7~{a}~{S})-3,7,7~{a}-trimethyl-4-oxo-6-vinyl-1,2,3,7-tetrahydroindene-3~{a}-carboxylate

SMILES C1=C(C(C2(CCC(C2(C1=O)C(=O)OC)C)C)C)C=C

Canonical_SMILES C[C@]12CC[C@H]([C@]2(C(=O)OC)C(=O)C=C([C@H]1C)C=C)C

InChI 1/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3

InChI_3D 1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16-/m1/s1

AuxInfo 1/0/N:4,14,13,15,16,5,7,8,1,10,9,2,3,6,12,11,17,18,19/rA:41cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;s2;s7;s3s6s10;s8s9s11;s9;s10;s12;;d3;d6;s6s16;s1;s4;s4;s5;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;0,1.0058,0;.868,-.4979,0;-2.3827,1.3739,0;-1.5181,1.8764,0;1.9154,-1.7421,0;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-.2595,2.8521,0;4.2093,-1.1877,0;1.9242,2.7457,0;2.9307,-3.1454,0;.8674,-1.4979,0;1.1052,-2.3282,0;2.8282,-2.1506,0;-.4327,-.2506,0;-2.3812,.8739,0;-2.8164,1.6226,0;-1.5195,2.3764,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;1.1901,1.8961,0;2.4904,-.7694,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;4.4593,-.7547,0;3.9593,-1.6207,0;4.6423,-1.4377,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;3.428,-3.0941,0;2.4333,-3.1966,0;2.9819,-3.6427,0;

Duplicates ChEBI184247_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184247_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184247_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184247_s0.sdf

Formula	C₁₆H₂₂O₃
MW	262.35
InChIKey	XEJHIPPQYNXLCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.9132
PSA	43.37
MR	74.815
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.62713
PM7_Total_Energy_ev	-3147.80066
PM7_Electronic_Energy_ev	-24479.02845
PM7_Dipole_Debye	4.39637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	276.16
PM7_COSMO_Volue_cubic_ang	340.44
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	9.35
PM7_Global_Hardness_ev	4.675
PM7_Global_Softness_ev	0.21390374331550802
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.16875
PM7_Electrophilicity_ev	2.8454506951871656
OPENEYE_Name	methyl (3~{R},3~{a}~{R},7~{R},7~{a}~{S})-3,7,7~{a}-trimethyl-4-oxo-6-vinyl-1,2,3,7-tetrahydroindene-3~{a}-carboxylate
SMILES	C1=C(C(C2(CCC(C2(C1=O)C(=O)OC)C)C)C)C=C
Canonical_SMILES	C[C@]12CC[C@H]([C@]2(C(=O)OC)C(=O)C=C([C@H]1C)C=C)C
InChI	1/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3
InChI_3D	1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16-/m1/s1
AuxInfo	1/0/N:4,14,13,15,16,5,7,8,1,10,9,2,3,6,12,11,17,18,19/rA:41cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;s2;s7;s3s6s10;s8s9s11;s9;s10;s12;;d3;d6;s6s16;s1;s4;s4;s5;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;0,1.0058,0;.868,-.4979,0;-2.3827,1.3739,0;-1.5181,1.8764,0;1.9154,-1.7421,0;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-.2595,2.8521,0;4.2093,-1.1877,0;1.9242,2.7457,0;2.9307,-3.1454,0;.8674,-1.4979,0;1.1052,-2.3282,0;2.8282,-2.1506,0;-.4327,-.2506,0;-2.3812,.8739,0;-2.8164,1.6226,0;-1.5195,2.3764,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;1.1901,1.8961,0;2.4904,-.7694,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;4.4593,-.7547,0;3.9593,-1.6207,0;4.6423,-1.4377,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;3.428,-3.0941,0;2.4333,-3.1966,0;2.9819,-3.6427,0;
Duplicates	ChEBI184247_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184247_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184247_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184247_s0.sdf