CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198969_s0 (2541925)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey HBLPLOOINDMPIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

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 2.45

logP 2.8908

PSA 40.46

MR 71.6186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.3482

PM7_Total_Energy_ev -2784.9414

PM7_Electronic_Energy_ev -21880.81488

PM7_Dipole_Debye 3.62878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev 1.405

PM7_COSMO_Area_square_ang 265.39

PM7_COSMO_Volue_cubic_ang 325.04

PM7_Electron_Affinity_ev -1.405

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 10.856

PM7_Global_Hardness_ev 5.428

PM7_Global_Softness_ev 0.18422991893883567

PM7_Chemical_Potential_ev -4.023

PM7_Electronigativity_ev 4.023

PM7_Back_Donation_Energy_ev -1.357

PM7_Electrophilicity_ev 1.4908372328666175

OPENEYE_Name (1~{S},3~{R},4~{a}~{S},8~{a}~{S})-3-(1-hydroxy-1-methyl-ethyl)-8~{a}-methyl-5-methylene-decalin-1-ol

SMILES C1(=C)CCCC2(C1CC(CC2O)C(C)(C)O)C

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

InChI 1/C15H26O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3

InChI_3D 1S/C15H26O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1

AuxInfo 1/0/N:2,13,14,12,4,3,5,6,7,1,9,8,10,15,11,16,17/E:(2,3)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s4;;;s1s6;s6s7;s7;s5s8s10;s11;;;s9s13s14;s10;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:.8679,-1.5035,0;.8676,-2.5035,0;0,-1.0057,0;;.8679,.5078,0;2.6038,-1.5046,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4748,-1.0035,0;2.6012,.5067,0;1.7358,0,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;3.724,1.849,0;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;.5458,.8902,0;1.19,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.2783,.8885,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;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;3.5523,2.3186,0;5.407,.6073,0;

Duplicates CHEMBL5198969_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198969_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198969_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198969_s0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	HBLPLOOINDMPIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
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	2.45
logP	2.8908
PSA	40.46
MR	71.6186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.3482
PM7_Total_Energy_ev	-2784.9414
PM7_Electronic_Energy_ev	-21880.81488
PM7_Dipole_Debye	3.62878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	1.405
PM7_COSMO_Area_square_ang	265.39
PM7_COSMO_Volue_cubic_ang	325.04
PM7_Electron_Affinity_ev	-1.405
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	10.856
PM7_Global_Hardness_ev	5.428
PM7_Global_Softness_ev	0.18422991893883567
PM7_Chemical_Potential_ev	-4.023
PM7_Electronigativity_ev	4.023
PM7_Back_Donation_Energy_ev	-1.357
PM7_Electrophilicity_ev	1.4908372328666175
OPENEYE_Name	(1~{S},3~{R},4~{a}~{S},8~{a}~{S})-3-(1-hydroxy-1-methyl-ethyl)-8~{a}-methyl-5-methylene-decalin-1-ol
SMILES	C1(=C)CCCC2(C1CC(CC2O)C(C)(C)O)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1C[C@H](C[C@@H]2O)C(O)(C)C)C
InChI	1/C15H26O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3
InChI_3D	1S/C15H26O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1
AuxInfo	1/0/N:2,13,14,12,4,3,5,6,7,1,9,8,10,15,11,16,17/E:(2,3)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s4;;;s1s6;s6s7;s7;s5s8s10;s11;;;s9s13s14;s10;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:.8679,-1.5035,0;.8676,-2.5035,0;0,-1.0057,0;;.8679,.5078,0;2.6038,-1.5046,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4748,-1.0035,0;2.6012,.5067,0;1.7358,0,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;3.724,1.849,0;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;.5458,.8902,0;1.19,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.2783,.8885,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;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;3.5523,2.3186,0;5.407,.6073,0;
Duplicates	CHEMBL5198969_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198969_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198969_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198969_s0.sdf