CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198122 (2541026)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey WBDZURXTPLDPQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.2809

PSA 40.46

MR 76.1656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.90893

PM7_Total_Energy_ev -2934.68519

PM7_Electronic_Energy_ev -23855.52666

PM7_Dipole_Debye 1.05952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.678

PM7_LUMO_Energy_ev 1.105

PM7_COSMO_Area_square_ang 278.91

PM7_COSMO_Volue_cubic_ang 348.49

PM7_Electron_Affinity_ev -1.105

PM7_Ionization_Energy_ev 9.678

PM7_Energy_Gap_ev 10.783

PM7_Global_Hardness_ev 5.3915

PM7_Global_Softness_ev 0.1854771399425021

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.347875

PM7_Electrophilicity_ev 1.7039861123991469

OPENEYE_Name (2~{S},4~{a}~{R},7~{S},8~{a}~{S})-7-(1-hydroxy-1-methyl-ethyl)-4~{a},8~{a}-dimethyl-1-methylene-decalin-2-ol

SMILES C1(=C)C(CCC2(C1(CC(CC2)C(C)(C)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@@]2([C@](C1=C)(C)C[C@H](CC2)C(O)(C)C)C

InChI 1/C16H28O2/c1-11-13(17)7-9-15(4)8-6-12(14(2,3)18)10-16(11,15)5/h12-13,17-18H,1,6-10H2,2-5H3

InChI_3D 1S/C16H28O2/c1-11-13(17)7-9-15(4)8-6-12(14(2,3)18)10-16(11,15)5/h12-13,17-18H,1,6-10H2,2-5H3/t12-,13-,15+,16+/m0/s1

AuxInfo 1/0/N:2,14,15,13,12,4,3,6,5,7,1,9,8,16,11,10,17,18/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;s1s3;s4s7;s1s7;s5s6s10;s10;s11;;;s9s14s15;s8;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:.8679,-1.5035,0;.8676,-2.5035,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;0,-1.0057,0;3.4748,-1.0035,0;1.7371,-1.0057,0;1.7358,0,0;2.6025,-.5046,0;.8687,-.4981,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;-.3402,-1.946,0;5.0241,.2857,0;1.3005,-2.7536,0;.4345,-2.7534,0;-.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;-.4925,-.9193,0;3.6455,-1.4734,0;2.3519,-.0719,0;2.853,-.9373,0;3.0352,-.254,0;.6196,-.0645,0;1.1177,-.9316,0;.4351,-.7471,0;5.8645,-1.5968,0;4.8797,-1.7708,0;5.4591,-2.1761,0;6.0959,-.0326,0;6.2699,-1.0174,0;6.6752,-.438,0;-.8325,-2.0338,0;5.407,.6073,0;

Duplicates CHEMBL5198122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198122.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	WBDZURXTPLDPQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.2809
PSA	40.46
MR	76.1656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.90893
PM7_Total_Energy_ev	-2934.68519
PM7_Electronic_Energy_ev	-23855.52666
PM7_Dipole_Debye	1.05952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.678
PM7_LUMO_Energy_ev	1.105
PM7_COSMO_Area_square_ang	278.91
PM7_COSMO_Volue_cubic_ang	348.49
PM7_Electron_Affinity_ev	-1.105
PM7_Ionization_Energy_ev	9.678
PM7_Energy_Gap_ev	10.783
PM7_Global_Hardness_ev	5.3915
PM7_Global_Softness_ev	0.1854771399425021
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.347875
PM7_Electrophilicity_ev	1.7039861123991469
OPENEYE_Name	(2~{S},4~{a}~{R},7~{S},8~{a}~{S})-7-(1-hydroxy-1-methyl-ethyl)-4~{a},8~{a}-dimethyl-1-methylene-decalin-2-ol
SMILES	C1(=C)C(CCC2(C1(CC(CC2)C(C)(C)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@@]2([C@](C1=C)(C)C[C@H](CC2)C(O)(C)C)C
InChI	1/C16H28O2/c1-11-13(17)7-9-15(4)8-6-12(14(2,3)18)10-16(11,15)5/h12-13,17-18H,1,6-10H2,2-5H3
InChI_3D	1S/C16H28O2/c1-11-13(17)7-9-15(4)8-6-12(14(2,3)18)10-16(11,15)5/h12-13,17-18H,1,6-10H2,2-5H3/t12-,13-,15+,16+/m0/s1
AuxInfo	1/0/N:2,14,15,13,12,4,3,6,5,7,1,9,8,16,11,10,17,18/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;s1s3;s4s7;s1s7;s5s6s10;s10;s11;;;s9s14s15;s8;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:.8679,-1.5035,0;.8676,-2.5035,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;0,-1.0057,0;3.4748,-1.0035,0;1.7371,-1.0057,0;1.7358,0,0;2.6025,-.5046,0;.8687,-.4981,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;-.3402,-1.946,0;5.0241,.2857,0;1.3005,-2.7536,0;.4345,-2.7534,0;-.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;-.4925,-.9193,0;3.6455,-1.4734,0;2.3519,-.0719,0;2.853,-.9373,0;3.0352,-.254,0;.6196,-.0645,0;1.1177,-.9316,0;.4351,-.7471,0;5.8645,-1.5968,0;4.8797,-1.7708,0;5.4591,-2.1761,0;6.0959,-.0326,0;6.2699,-1.0174,0;6.6752,-.438,0;-.8325,-2.0338,0;5.407,.6073,0;
Duplicates	CHEMBL5198122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198122.sdf