CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196286 (2539050)

Formula C₂₂H₃₄O₃

MW 346.51

InChIKey MSZVIKVMIYEXQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.9423

PSA 60.69

MR 104.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.00955

PM7_Total_Energy_ev -4048.52336

PM7_Electronic_Energy_ev -37590.5207

PM7_Dipole_Debye 1.9709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev 0.418

PM7_COSMO_Area_square_ang 348.08

PM7_COSMO_Volue_cubic_ang 453.97

PM7_Electron_Affinity_ev -0.418

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -4.089

PM7_Electronigativity_ev 4.089

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 1.8548836254714889

OPENEYE_Name 4-[[(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2-hydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]methyl]-5-methyl-benzene-1,3-diol

SMILES c1c(c(c(cc1O)O)CC2C3(CCCC(C3CCC2(C)O)(C)C)C)C

Canonical_SMILES Oc1cc(C)c(c(c1)O)C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C22H34O3/c1-14-11-15(23)12-17(24)16(14)13-19-21(4)9-6-8-20(2,3)18(21)7-10-22(19,5)25/h11-12,18-19,23-25H,6-10,13H2,1-5H3

InChI_3D 1S/C22H34O3/c1-14-11-15(23)12-17(24)16(14)13-19-21(4)9-6-8-20(2,3)18(21)7-10-22(19,5)25/h11-12,18-19,23-25H,6-10,13H2,1-5H3/t18-,19+,21-,22+/m0/s1

AuxInfo 1/0/N:17,19,20,18,21,7,8,10,9,11,1,2,22,3,5,4,6,12,13,15,14,16,23,24,25/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;s7;s7;s8;s8;;s9s12s13;s10s12;s11s13;s3;s14;s15;s15;s16;s4s13;s5;s6;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:.5228,5.3208,0;-.8054,4.2043,0;1.1685,4.5571,0;.8255,3.6123,0;-.4624,5.1491,0;-.1632,3.431,0;0,1.0057,0;2.6038,-.4989,0;.8679,1.5135,0;;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;2.1529,4.7331,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.4712,2.8487,0;-1.1047,5.9156,0;-.5044,2.491,0;5.1971,.7051,0;.6934,5.7908,0;-1.298,4.1185,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.3044,.2505,0;2.922,1.8959,0;2.0649,5.2253,0;2.2409,4.2409,0;2.6451,4.821,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;1.6075,-2.1608,0;2.3744,-1.5191,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;1.853,3.1715,0;1.0894,2.5258,0;-1.5972,5.829,0;-.9967,2.4038,0;5.5183,1.0883,0;

Duplicates CHEMBL5196286

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196286.sdf

Formula	C₂₂H₃₄O₃
MW	346.51
InChIKey	MSZVIKVMIYEXQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.9423
PSA	60.69
MR	104.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.00955
PM7_Total_Energy_ev	-4048.52336
PM7_Electronic_Energy_ev	-37590.5207
PM7_Dipole_Debye	1.9709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	0.418
PM7_COSMO_Area_square_ang	348.08
PM7_COSMO_Volue_cubic_ang	453.97
PM7_Electron_Affinity_ev	-0.418
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-4.089
PM7_Electronigativity_ev	4.089
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	1.8548836254714889
OPENEYE_Name	4-[[(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2-hydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]methyl]-5-methyl-benzene-1,3-diol
SMILES	c1c(c(c(cc1O)O)CC2C3(CCCC(C3CCC2(C)O)(C)C)C)C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C22H34O3/c1-14-11-15(23)12-17(24)16(14)13-19-21(4)9-6-8-20(2,3)18(21)7-10-22(19,5)25/h11-12,18-19,23-25H,6-10,13H2,1-5H3
InChI_3D	1S/C22H34O3/c1-14-11-15(23)12-17(24)16(14)13-19-21(4)9-6-8-20(2,3)18(21)7-10-22(19,5)25/h11-12,18-19,23-25H,6-10,13H2,1-5H3/t18-,19+,21-,22+/m0/s1
AuxInfo	1/0/N:17,19,20,18,21,7,8,10,9,11,1,2,22,3,5,4,6,12,13,15,14,16,23,24,25/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;s7;s7;s8;s8;;s9s12s13;s10s12;s11s13;s3;s14;s15;s15;s16;s4s13;s5;s6;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:.5228,5.3208,0;-.8054,4.2043,0;1.1685,4.5571,0;.8255,3.6123,0;-.4624,5.1491,0;-.1632,3.431,0;0,1.0057,0;2.6038,-.4989,0;.8679,1.5135,0;;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;2.1529,4.7331,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.4712,2.8487,0;-1.1047,5.9156,0;-.5044,2.491,0;5.1971,.7051,0;.6934,5.7908,0;-1.298,4.1185,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.3044,.2505,0;2.922,1.8959,0;2.0649,5.2253,0;2.2409,4.2409,0;2.6451,4.821,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;1.6075,-2.1608,0;2.3744,-1.5191,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;1.853,3.1715,0;1.0894,2.5258,0;-1.5972,5.829,0;-.9967,2.4038,0;5.5183,1.0883,0;
Duplicates	CHEMBL5196286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196286.sdf