CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195543 (2538273)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey SNIKBUHPHNVZPE-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 4.23

logP 4.6339

PSA 60.69

MR 99.2038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.93433

PM7_Total_Energy_ev -3898.37267

PM7_Electronic_Energy_ev -35477.78995

PM7_Dipole_Debye 0.94835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 336.27

PM7_COSMO_Volue_cubic_ang 433.17

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 1.9699884475179585

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

SMILES c1cc(c(c(c1)O)CC2C3(CCCC(C3CCC2(C)O)(C)C)C)O

Canonical_SMILES Oc1cccc(c1C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)O

InChI 1/C21H32O3/c1-19(2)10-6-11-20(3)17(19)9-12-21(4,24)18(20)13-14-15(22)7-5-8-16(14)23/h5,7-8,17-18,22-24H,6,9-13H2,1-4H3

InChI_3D 1S/C21H32O3/c1-19(2)10-6-11-20(3)17(19)9-12-21(4,24)18(20)13-14-15(22)7-5-8-16(14)23/h5,7-8,17-18,22-24H,6,9-13H2,1-4H3/t17-,18+,20-,21+/m0/s1

AuxInfo 1/0/N:18,19,17,20,1,7,2,3,8,10,9,11,21,4,5,6,12,13,15,14,16,22,23,24/E:(1,2)(7,8)(15,16)(22,23)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;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:-.4624,5.1491,0;.5228,5.3208,0;-.8054,4.2043,0;.8255,3.6123,0;1.1685,4.5571,0;-.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;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.4712,2.8487,0;2.1529,4.7331,0;-.5044,2.491,0;5.1971,.7051,0;-.7836,5.5324,0;.6934,5.7908,0;-1.2979,4.1185,0;-.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;2.8521,.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;2.4752,4.3508,0;-.9967,2.4038,0;5.5183,1.0883,0;

Duplicates CHEMBL5195543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195543.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	SNIKBUHPHNVZPE-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	4.23
logP	4.6339
PSA	60.69
MR	99.2038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.93433
PM7_Total_Energy_ev	-3898.37267
PM7_Electronic_Energy_ev	-35477.78995
PM7_Dipole_Debye	0.94835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	336.27
PM7_COSMO_Volue_cubic_ang	433.17
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	1.9699884475179585
OPENEYE_Name	2-[[(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2-hydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]methyl]benzene-1,3-diol
SMILES	c1cc(c(c(c1)O)CC2C3(CCCC(C3CCC2(C)O)(C)C)C)O
Canonical_SMILES	Oc1cccc(c1C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)O
InChI	1/C21H32O3/c1-19(2)10-6-11-20(3)17(19)9-12-21(4,24)18(20)13-14-15(22)7-5-8-16(14)23/h5,7-8,17-18,22-24H,6,9-13H2,1-4H3
InChI_3D	1S/C21H32O3/c1-19(2)10-6-11-20(3)17(19)9-12-21(4,24)18(20)13-14-15(22)7-5-8-16(14)23/h5,7-8,17-18,22-24H,6,9-13H2,1-4H3/t17-,18+,20-,21+/m0/s1
AuxInfo	1/0/N:18,19,17,20,1,7,2,3,8,10,9,11,21,4,5,6,12,13,15,14,16,22,23,24/E:(1,2)(7,8)(15,16)(22,23)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;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:-.4624,5.1491,0;.5228,5.3208,0;-.8054,4.2043,0;.8255,3.6123,0;1.1685,4.5571,0;-.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;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.4712,2.8487,0;2.1529,4.7331,0;-.5044,2.491,0;5.1971,.7051,0;-.7836,5.5324,0;.6934,5.7908,0;-1.2979,4.1185,0;-.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;2.8521,.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;2.4752,4.3508,0;-.9967,2.4038,0;5.5183,1.0883,0;
Duplicates	CHEMBL5195543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195543.sdf