CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193970 (2536531)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey BJRDVOOEFMVLLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 58

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 4.45

logP 4.6339

PSA 60.69

MR 99.2038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.02669

PM7_Total_Energy_ev -3898.19225

PM7_Electronic_Energy_ev -34580.39572

PM7_Dipole_Debye 4.51367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 343.35

PM7_COSMO_Volue_cubic_ang 434.87

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.085

PM7_Electronigativity_ev 4.085

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 1.9216058268079226

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]benzene-1,2-diol

SMILES c1cc(c(cc1CC2C3(CCCC(C3CCC2(C)O)(C)C)C)O)O

Canonical_SMILES Oc1cc(ccc1O)C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-6-7-15(22)16(23)12-14/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3

InChI_3D 1S/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-6-7-15(22)16(23)12-14/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1

AuxInfo 1/0/N:18,19,17,20,7,1,2,8,10,9,11,3,21,4,5,6,12,13,15,14,16,22,23,24/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s7;s8;s8;;s9s12s13;s10s12;s11s13;s14;s15;s15;s16;s4s13;s5;s6;s16;s1;s2;s3;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;s22;s23;s24;/rC:-.1589,3.4363,0;-.808,4.1971,0;1.1643,4.5586,0;.8255,3.6123,0;-.4691,5.1435,0;.5187,5.329,0;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;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.4712,2.8487,0;-1.1182,5.9042,0;.8558,6.2705,0;5.1971,.7051,0;-.3274,2.9655,0;-1.2998,4.1069,0;1.6565,4.6466,0;-.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;2.8521,.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;-1.6099,5.8133,0;.5324,6.6518,0;5.5183,1.0883,0;

Duplicates CHEMBL5193970

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193970.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	BJRDVOOEFMVLLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	58
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	4.45
logP	4.6339
PSA	60.69
MR	99.2038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.02669
PM7_Total_Energy_ev	-3898.19225
PM7_Electronic_Energy_ev	-34580.39572
PM7_Dipole_Debye	4.51367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	343.35
PM7_COSMO_Volue_cubic_ang	434.87
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.085
PM7_Electronigativity_ev	4.085
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	1.9216058268079226
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]benzene-1,2-diol
SMILES	c1cc(c(cc1CC2C3(CCCC(C3CCC2(C)O)(C)C)C)O)O
Canonical_SMILES	Oc1cc(ccc1O)C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-6-7-15(22)16(23)12-14/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3
InChI_3D	1S/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-6-7-15(22)16(23)12-14/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1
AuxInfo	1/0/N:18,19,17,20,7,1,2,8,10,9,11,3,21,4,5,6,12,13,15,14,16,22,23,24/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s7;s8;s8;;s9s12s13;s10s12;s11s13;s14;s15;s15;s16;s4s13;s5;s6;s16;s1;s2;s3;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;s22;s23;s24;/rC:-.1589,3.4363,0;-.808,4.1971,0;1.1643,4.5586,0;.8255,3.6123,0;-.4691,5.1435,0;.5187,5.329,0;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;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.4712,2.8487,0;-1.1182,5.9042,0;.8558,6.2705,0;5.1971,.7051,0;-.3274,2.9655,0;-1.2998,4.1069,0;1.6565,4.6466,0;-.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;2.8521,.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;-1.6099,5.8133,0;.5324,6.6518,0;5.5183,1.0883,0;
Duplicates	CHEMBL5193970
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193970.sdf