CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105728_s0 (5941)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey DHOMMAYDBREASS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.9072

PSA 32.76

MR 69.7258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.01096

PM7_Total_Energy_ev -2754.93508

PM7_Electronic_Energy_ev -21451.87071

PM7_Dipole_Debye 2.04205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev 1.143

PM7_COSMO_Area_square_ang 258.8

PM7_COSMO_Volue_cubic_ang 314.3

PM7_Electron_Affinity_ev -1.143

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 10.278

PM7_Global_Hardness_ev 5.139

PM7_Global_Softness_ev 0.1945903872348706

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.28475

PM7_Electrophilicity_ev 1.5536112084063047

OPENEYE_Name (1~{a}~{R},4~{a}~{S},7~{S},7~{a}~{S},7~{b}~{S})-1~{a}-isopropyl-7-methyl-4-methylene-3,4~{a},5,6,7~{a},7~{b}-hexahydro-2~{H}-azuleno[7,8-b]oxiren-7-ol

SMILES C1(=C)CCC2(C(O2)C3C1CCC3(C)O)C(C)C

Canonical_SMILES C=C1CC[C@]2([C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)O2)C(C)C

InChI 1/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3

InChI_3D 1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m1/s1

AuxInfo 1/0/N:13,14,2,12,3,5,6,4,15,1,7,8,9,11,10,17,16/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s1s5;s7;s8;s4s9;s6s8;s11;;;s10s13s14;s9s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;-.4339,.901,0;-.6235,-.7818,0;-.401,-1.7568,0;1.5509,.8346,0;2.5149,.5685,0;1,0,0;1.6235,-.7818,0;1.401,-1.7568,0;.5,-2.1906,0;2.5597,-.4305,0;3,-2.1242,0;.491,-4.2062,0;-.875,-4.5722,0;-.375,-3.7062,0;1.3262,-2.754,0;4.2902,-.1696,0;-.9325,.9383,0;-.1522,1.3141,0;-1.074,-.9988,0;-.9352,-.3909,0;-.5122,-2.2442,0;-.901,-1.7568,0;1.1071,1.0649,0;1.7336,1.3,0;2.5968,1.0618,0;3.014,.5386,0;.7831,-.4505,0;1.7565,-.2998,0;1.0101,-1.445,0;2.5161,-2.25,0;3.4839,-1.9984,0;3.1258,-2.6081,0;.241,-4.6392,0;.741,-3.7732,0;.924,-4.4562,0;-1.308,-4.3222,0;-.442,-4.8222,0;-1.125,-5.0052,0;-.808,-3.4562,0;4.4728,.2958,0;

Duplicates CHEMBL105728_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105728_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105728_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105728_s0.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	DHOMMAYDBREASS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.9072
PSA	32.76
MR	69.7258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.01096
PM7_Total_Energy_ev	-2754.93508
PM7_Electronic_Energy_ev	-21451.87071
PM7_Dipole_Debye	2.04205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	1.143
PM7_COSMO_Area_square_ang	258.8
PM7_COSMO_Volue_cubic_ang	314.3
PM7_Electron_Affinity_ev	-1.143
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	10.278
PM7_Global_Hardness_ev	5.139
PM7_Global_Softness_ev	0.1945903872348706
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.28475
PM7_Electrophilicity_ev	1.5536112084063047
OPENEYE_Name	(1~{a}~{R},4~{a}~{S},7~{S},7~{a}~{S},7~{b}~{S})-1~{a}-isopropyl-7-methyl-4-methylene-3,4~{a},5,6,7~{a},7~{b}-hexahydro-2~{H}-azuleno[7,8-b]oxiren-7-ol
SMILES	C1(=C)CCC2(C(O2)C3C1CCC3(C)O)C(C)C
Canonical_SMILES	C=C1CC[C@]2([C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)O2)C(C)C
InChI	1/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3
InChI_3D	1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m1/s1
AuxInfo	1/0/N:13,14,2,12,3,5,6,4,15,1,7,8,9,11,10,17,16/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s1s5;s7;s8;s4s9;s6s8;s11;;;s10s13s14;s9s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;-.4339,.901,0;-.6235,-.7818,0;-.401,-1.7568,0;1.5509,.8346,0;2.5149,.5685,0;1,0,0;1.6235,-.7818,0;1.401,-1.7568,0;.5,-2.1906,0;2.5597,-.4305,0;3,-2.1242,0;.491,-4.2062,0;-.875,-4.5722,0;-.375,-3.7062,0;1.3262,-2.754,0;4.2902,-.1696,0;-.9325,.9383,0;-.1522,1.3141,0;-1.074,-.9988,0;-.9352,-.3909,0;-.5122,-2.2442,0;-.901,-1.7568,0;1.1071,1.0649,0;1.7336,1.3,0;2.5968,1.0618,0;3.014,.5386,0;.7831,-.4505,0;1.7565,-.2998,0;1.0101,-1.445,0;2.5161,-2.25,0;3.4839,-1.9984,0;3.1258,-2.6081,0;.241,-4.6392,0;.741,-3.7732,0;.924,-4.4562,0;-1.308,-4.3222,0;-.442,-4.8222,0;-1.125,-5.0052,0;-.808,-3.4562,0;4.4728,.2958,0;
Duplicates	CHEMBL105728_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105728_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105728_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105728_s0.sdf