CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8216 (3673)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey LJFIDWTVIFBAAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 2.57

logP 3.5607

PSA 30.21

MR 67.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.95016

PM7_Total_Energy_ev -2702.85532

PM7_Electronic_Energy_ev -20020.62603

PM7_Dipole_Debye 2.82421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 248.04

PM7_COSMO_Volue_cubic_ang 298.91

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -4.1605

PM7_Electronigativity_ev 4.1605

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 1.8134898114195914

OPENEYE_Name (4~{R},4~{a}~{S},7~{R},7~{a}~{S})-4,4~{a},7,7~{a}-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f]benzofuran-5-one

SMILES c1coc2c1C(C3(C(=O)CC(C3(C2)C)C)C)C

Canonical_SMILES C[C@@H]1CC(=O)[C@@]2([C@@]1(C)Cc1occc1[C@H]2C)C

InChI 1/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3

InChI_3D 1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1

AuxInfo 1/0/N:13,12,15,14,1,2,7,6,9,8,3,4,5,11,10,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;s5;s3;s7;s5s8;s6s9s10;s8;s9;s10;s11;d5;s2s4;s1;s2;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5941,-.8175,0;;1.5554,-.5054,0;1.5554,.5054,0;4.2421,-.8105,0;2.4229,1.0075,0;4.8306,-.0007,0;2.4229,-1.0029,0;4.2423,.8089,0;3.2903,-.5011,0;3.2903,.4998,0;3.0669,-1.7679,0;3.5307,2.4077,0;2.4241,-.0015,0;4.0993,-.0881,0;4.551,-1.7616,0;.5942,.8178,0;.4396,-1.293,0;-.5,0,0;2.102,1.3909,0;2.7457,1.3894,0;5.2022,.3339,0;5.2022,-.3353,0;2.1024,-1.3866,0;4.6753,1.0589,0;2.6843,-2.0899,0;3.4494,-1.446,0;3.3889,-2.1505,0;3.0739,2.2044,0;3.9875,2.611,0;3.3274,2.8645,0;2.1742,-.4346,0;2.6739,.4316,0;1.9909,.2483,0;4.3932,.3164,0;3.8053,-.4925,0;4.5037,-.382,0;

Duplicates ChEBI8216

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8216.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	LJFIDWTVIFBAAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	2.57
logP	3.5607
PSA	30.21
MR	67.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.95016
PM7_Total_Energy_ev	-2702.85532
PM7_Electronic_Energy_ev	-20020.62603
PM7_Dipole_Debye	2.82421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	248.04
PM7_COSMO_Volue_cubic_ang	298.91
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-4.1605
PM7_Electronigativity_ev	4.1605
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	1.8134898114195914
OPENEYE_Name	(4~{R},4~{a}~{S},7~{R},7~{a}~{S})-4,4~{a},7,7~{a}-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f]benzofuran-5-one
SMILES	c1coc2c1C(C3(C(=O)CC(C3(C2)C)C)C)C
Canonical_SMILES	C[C@@H]1CC(=O)[C@@]2([C@@]1(C)Cc1occc1[C@H]2C)C
InChI	1/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3
InChI_3D	1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1
AuxInfo	1/0/N:13,12,15,14,1,2,7,6,9,8,3,4,5,11,10,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;s5;s3;s7;s5s8;s6s9s10;s8;s9;s10;s11;d5;s2s4;s1;s2;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5941,-.8175,0;;1.5554,-.5054,0;1.5554,.5054,0;4.2421,-.8105,0;2.4229,1.0075,0;4.8306,-.0007,0;2.4229,-1.0029,0;4.2423,.8089,0;3.2903,-.5011,0;3.2903,.4998,0;3.0669,-1.7679,0;3.5307,2.4077,0;2.4241,-.0015,0;4.0993,-.0881,0;4.551,-1.7616,0;.5942,.8178,0;.4396,-1.293,0;-.5,0,0;2.102,1.3909,0;2.7457,1.3894,0;5.2022,.3339,0;5.2022,-.3353,0;2.1024,-1.3866,0;4.6753,1.0589,0;2.6843,-2.0899,0;3.4494,-1.446,0;3.3889,-2.1505,0;3.0739,2.2044,0;3.9875,2.611,0;3.3274,2.8645,0;2.1742,-.4346,0;2.6739,.4316,0;1.9909,.2483,0;4.3932,.3164,0;3.8053,-.4925,0;4.5037,-.382,0;
Duplicates	ChEBI8216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8216.sdf