CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4715 (1894)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey BQNSBENKJCLJGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 3.24

logP 3.3221

PSA 26.3

MR 68.168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.88426

PM7_Total_Energy_ev -2730.55363

PM7_Electronic_Energy_ev -20596.05128

PM7_Dipole_Debye 4.89514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 248.2

PM7_COSMO_Volue_cubic_ang 301.23

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 10.35

PM7_Global_Hardness_ev 5.175

PM7_Global_Softness_ev 0.1932367149758454

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.29375

PM7_Electrophilicity_ev 2.1333914009661834

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

SMILES C1=C2COC(=O)C2C3(CCCC(C3C1)(C)C)C

Canonical_SMILES O=C1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C

InChI 1/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3

InChI_3D 1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1

AuxInfo 1/0/N:14,15,13,6,1,4,8,7,5,2,10,9,3,12,11,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s6;s2s3;s4;s7s9s10;s8s10;s11;s12;s12;d3;s3s5;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;2.6038,-.4989,0;4.224,1.6775,0;0,1.0056,0;.8679,1.5134,0;;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;1.7355,2.7556,0;1.5096,-1.2647,0;-.256,-1.8392,0;2.1472,3.2429,0;3.817,2.5999,0;3.9079,-.2477,0;2.925,-.8821,0;2.2825,-.882,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.6019,1.0124,0;1.3044,.2505,0;1.2355,2.7555,0;2.2355,2.7557,0;1.7354,3.2556,0;1.8931,-.9439,0;1.1262,-1.5856,0;1.8305,-1.6482,0;.1273,-2.1603,0;-.5771,-2.2225,0;-.6393,-1.5181,0;

Duplicates ChEBI4715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4715.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	BQNSBENKJCLJGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	3.24
logP	3.3221
PSA	26.3
MR	68.168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.88426
PM7_Total_Energy_ev	-2730.55363
PM7_Electronic_Energy_ev	-20596.05128
PM7_Dipole_Debye	4.89514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	248.2
PM7_COSMO_Volue_cubic_ang	301.23
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	10.35
PM7_Global_Hardness_ev	5.175
PM7_Global_Softness_ev	0.1932367149758454
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.29375
PM7_Electrophilicity_ev	2.1333914009661834
OPENEYE_Name	(5~{a}~{S},9~{a}~{S},9~{b}~{R})-6,6,9~{a}-trimethyl-5,5~{a},7,8,9,9~{b}-hexahydro-3~{H}-benzo[g]isobenzofuran-1-one
SMILES	C1=C2COC(=O)C2C3(CCCC(C3C1)(C)C)C
Canonical_SMILES	O=C1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C
InChI	1/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3
InChI_3D	1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1
AuxInfo	1/0/N:14,15,13,6,1,4,8,7,5,2,10,9,3,12,11,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s6;s2s3;s4;s7s9s10;s8s10;s11;s12;s12;d3;s3s5;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;2.6038,-.4989,0;4.224,1.6775,0;0,1.0056,0;.8679,1.5134,0;;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;1.7355,2.7556,0;1.5096,-1.2647,0;-.256,-1.8392,0;2.1472,3.2429,0;3.817,2.5999,0;3.9079,-.2477,0;2.925,-.8821,0;2.2825,-.882,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.6019,1.0124,0;1.3044,.2505,0;1.2355,2.7555,0;2.2355,2.7557,0;1.7354,3.2556,0;1.8931,-.9439,0;1.1262,-1.5856,0;1.8305,-1.6482,0;.1273,-2.1603,0;-.5771,-2.2225,0;-.6393,-1.5181,0;
Duplicates	ChEBI4715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4715.sdf