CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10417 (4727)

Formula C₁₅H₂₆O

MW 222.37

InChIKey BOPIMTNSYWYZOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.15964

PM7_Total_Energy_ev -2489.82091

PM7_Electronic_Energy_ev -19242.04991

PM7_Dipole_Debye 2.21211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev 1.413

PM7_COSMO_Area_square_ang 264.25

PM7_COSMO_Volue_cubic_ang 316.72

PM7_Electron_Affinity_ev -1.413

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 10.864

PM7_Global_Hardness_ev 5.432

PM7_Global_Softness_ev 0.18409425625920472

PM7_Chemical_Potential_ev -4.019

PM7_Electronigativity_ev 4.019

PM7_Back_Donation_Energy_ev -1.358

PM7_Electrophilicity_ev 1.486778442562592

OPENEYE_Name 2-[(2~{R},4~{a}~{R},8~{a}~{S})-4~{a}-methyl-8-methylene-decalin-2-yl]propan-2-ol

SMILES C1(=C)CCCC2(C1CC(CC2)C(C)(C)O)C

Canonical_SMILES C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C

InChI 1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3

InChI_3D 1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1

AuxInfo 1/0/N:2,13,14,12,4,3,5,6,7,8,1,10,9,15,11,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s4;s5;;s1s8;s5s8;s6s7s9;s11;;;s10s13s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.8679,-1.5035,0;.8676,-2.5035,0;0,-1.0057,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;5.0241,.2857,0;1.3005,-2.7536,0;.4345,-2.7534,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;4.8797,-1.7708,0;5.8645,-1.5968,0;5.4591,-2.1761,0;6.2699,-1.0174,0;6.0959,-.0326,0;6.6752,-.438,0;5.407,.6073,0;

Duplicates ChEBI10417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10417.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	BOPIMTNSYWYZOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.15964
PM7_Total_Energy_ev	-2489.82091
PM7_Electronic_Energy_ev	-19242.04991
PM7_Dipole_Debye	2.21211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	1.413
PM7_COSMO_Area_square_ang	264.25
PM7_COSMO_Volue_cubic_ang	316.72
PM7_Electron_Affinity_ev	-1.413
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	10.864
PM7_Global_Hardness_ev	5.432
PM7_Global_Softness_ev	0.18409425625920472
PM7_Chemical_Potential_ev	-4.019
PM7_Electronigativity_ev	4.019
PM7_Back_Donation_Energy_ev	-1.358
PM7_Electrophilicity_ev	1.486778442562592
OPENEYE_Name	2-[(2~{R},4~{a}~{R},8~{a}~{S})-4~{a}-methyl-8-methylene-decalin-2-yl]propan-2-ol
SMILES	C1(=C)CCCC2(C1CC(CC2)C(C)(C)O)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C
InChI	1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3
InChI_3D	1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
AuxInfo	1/0/N:2,13,14,12,4,3,5,6,7,8,1,10,9,15,11,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s4;s5;;s1s8;s5s8;s6s7s9;s11;;;s10s13s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.8679,-1.5035,0;.8676,-2.5035,0;0,-1.0057,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;5.0241,.2857,0;1.3005,-2.7536,0;.4345,-2.7534,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;4.8797,-1.7708,0;5.8645,-1.5968,0;5.4591,-2.1761,0;6.2699,-1.0174,0;6.0959,-.0326,0;6.6752,-.438,0;5.407,.6073,0;
Duplicates	ChEBI10417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10417.sdf